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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:37:13 UTC

Update Date

2021-09-26 23:10:54 UTC

HMDB ID

HMDB0255777

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine

Description

N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine, also known as NSC-23766, belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. Based on a literature review a significant number of articles have been published on N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N6-[2-[5-(diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112117372D          

 31 33  0  0  0  0            999 V2000
   -5.3670   -8.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -8.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -8.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -6.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -7.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -7.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -6.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -6.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -5.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -5.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -6.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -6.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -6.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846   -5.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -4.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -4.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -5.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -3.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -4.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348   -4.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -5.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -6.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -4.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END

HMDB0255777
     RDKit          3D
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquin...
 66 68  0  0  0  0  0  0  0  0999 V2000
   -7.8643    1.7524    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402    0.5290    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158   -0.3488    0.4060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8667   -1.0961   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9281   -0.3600   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153   -0.2569   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -0.6873    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -0.6455   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    0.7439   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745    1.6623    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    0.7888   -1.2839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    0.4281   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.0249    0.6224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -0.3388    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -0.7750    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -0.2859    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.1248   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    0.1668   -1.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -0.3090   -1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -1.5194   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -1.9139   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -1.1121   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398   -1.4591    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -0.7299   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6798   -1.2005    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1603    0.4731   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301    0.9192   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    2.1475   -1.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368    0.1058   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    0.5093   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    0.4679   -1.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7616    1.9902    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5318   -0.0403    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855    0.8884    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4274   -1.8738   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3064   -1.7275    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6484    0.0634   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4626   -1.0681   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4620    0.3843   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558    0.7478   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210   -0.9597   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -0.0720    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827   -1.7216    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -1.3285   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -0.9844    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    1.1790   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.1892    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    1.9558    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    2.6001    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    1.0961   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    0.0441    3.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -1.6935    2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -0.8300    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283   -0.5602    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    0.5870   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -2.1625   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -2.8445    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4830   -0.9563   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900   -0.7472    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5902   -2.3032    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0242    1.1003   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    3.0536   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432    2.2348   -2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    1.4597   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 29 30  2  0
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 31 12  1  0
 30 19  1  0
 29 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
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 11 52  1  0
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 26 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
M  END


  Mrv1652309112117372D          

 31 33  0  0  0  0            999 V2000
   -5.3670   -8.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -8.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -8.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -6.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -7.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -7.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -6.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -6.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -5.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -5.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -6.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -6.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -6.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846   -5.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -4.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -4.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -5.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546   -3.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8947   -5.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -6.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -4.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  8  9  1  0  0  0  0
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 26 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255777

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC3=C(C=C2)N=C(C)C=C3N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H35N7/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30)

> <INCHI_KEY>
DEFBCZWQLILOJF-UHFFFAOYSA-N

> <FORMULA>
C24H35N7

> <MOLECULAR_WEIGHT>
421.593

> <EXACT_MASS>
421.295394155

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.78382708858723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N6-(2-{[5-(diethylamino)pentan-2-yl]amino}-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
3.553309816333334

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
16.915291461202724

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.571837974916615

> <JCHEM_PKA_STRONGEST_BASIC>
10.34280629049458

> <JCHEM_POLAR_SURFACE_AREA>
91.99

> <JCHEM_REFRACTIVITY>
130.91160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N6-(2-{[5-(diethylamino)pentan-2-yl]amino}-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255777
     RDKit          3D
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquin...
 66 68  0  0  0  0  0  0  0  0999 V2000
   -7.8643    1.7524    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402    0.5290    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158   -0.3488    0.4060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8667   -1.0961   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9281   -0.3600   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153   -0.2569   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -0.6873    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -0.6455   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    0.7439   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745    1.6623    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    0.7888   -1.2839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    0.4281   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.0249    0.6224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -0.3388    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -0.7750    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -0.2859    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.1248   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    0.1668   -1.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -0.3090   -1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -1.5194   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -1.9139   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -1.1121   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398   -1.4591    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -0.7299   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6798   -1.2005    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1603    0.4731   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301    0.9192   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    2.1475   -1.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368    0.1058   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    0.5093   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    0.4679   -1.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7616    1.9902    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8906    1.5944    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4878    2.6427    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5318   -0.0403    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855    0.8884    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4274   -1.8738   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3064   -1.7275    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6484    0.0634   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4626   -1.0681   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4620    0.3843   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558    0.7478   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210   -0.9597   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -0.0720    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827   -1.7216    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -1.3285   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -0.9844    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    1.1790   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.1892    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    1.9558    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    2.6001    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    1.0961   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    0.0441    3.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -1.6935    2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -0.8300    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283   -0.5602    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    0.5870   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -2.1625   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -2.8445    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4830   -0.9563   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900   -0.7472    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5902   -2.3032    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0242    1.1003   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    3.0536   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432    2.2348   -2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    1.4597   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 17 31  2  0
 31 12  1  0
 30 19  1  0
 29 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 20 58  1  0
 21 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.018 -16.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.506 -16.479   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -7.498 -15.315   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.994 -12.696   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.986 -15.606   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.978 -14.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.465 -14.733   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.457 -13.569   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.961 -12.114   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.945 -13.860   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.063 -12.696   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.441 -11.241   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.567 -10.077   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.080 -10.368   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.584 -11.823   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.576 -12.987   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.096 -12.114   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.104 -10.950   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.616 -11.241   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.625 -10.077   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.120  -8.621   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.608  -8.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.600  -9.495   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       8.129  -7.457   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       9.641  -7.748   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.145  -9.203   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.137 -10.368   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       9.641 -11.823   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.649  -6.584   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.063  -8.621   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   21   29                                                  
CONECT   29   28                                                            
CONECT   30   26                                                            
CONECT   31   14                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0255777
HETATM    1  C1  UNL     1      -7.864   1.752   1.149  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.040   0.529   1.461  1.00  0.00           C  
HETATM    3  N1  UNL     1      -6.816  -0.349   0.406  1.00  0.00           N  
HETATM    4  C3  UNL     1      -7.867  -1.096  -0.134  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.928  -0.360  -0.884  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.615  -0.257  -0.350  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.462  -0.687   0.519  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.123  -0.645  -0.160  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.797   0.744  -0.607  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.775   1.662   0.612  1.00  0.00           C  
HETATM   11  N2  UNL     1      -1.530   0.789  -1.284  1.00  0.00           N  
HETATM   12  C10 UNL     1      -0.317   0.428  -0.648  1.00  0.00           C  
HETATM   13  N3  UNL     1      -0.275   0.025   0.622  1.00  0.00           N  
HETATM   14  C11 UNL     1       0.827  -0.339   1.294  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.796  -0.775   2.699  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.036  -0.286   0.588  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.041   0.125  -0.729  1.00  0.00           C  
HETATM   18  N4  UNL     1       3.234   0.167  -1.495  1.00  0.00           N  
HETATM   19  C15 UNL     1       4.495  -0.309  -1.085  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.661  -1.519  -0.418  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.914  -1.914  -0.010  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.007  -1.112  -0.261  1.00  0.00           C  
HETATM   23  N5  UNL     1       8.240  -1.459   0.119  1.00  0.00           N  
HETATM   24  C19 UNL     1       9.347  -0.730  -0.090  1.00  0.00           C  
HETATM   25  C20 UNL     1      10.680  -1.201   0.371  1.00  0.00           C  
HETATM   26  C21 UNL     1       9.160   0.473  -0.757  1.00  0.00           C  
HETATM   27  C22 UNL     1       7.930   0.919  -1.189  1.00  0.00           C  
HETATM   28  N6  UNL     1       7.771   2.148  -1.860  1.00  0.00           N  
HETATM   29  C23 UNL     1       6.837   0.106  -0.933  1.00  0.00           C  
HETATM   30  C24 UNL     1       5.598   0.509  -1.344  1.00  0.00           C  
HETATM   31  N7  UNL     1       0.872   0.468  -1.303  1.00  0.00           N  
HETATM   32  H1  UNL     1      -7.762   1.990   0.081  1.00  0.00           H  
HETATM   33  H2  UNL     1      -8.891   1.594   1.499  1.00  0.00           H  
HETATM   34  H3  UNL     1      -7.488   2.643   1.733  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.532  -0.040   2.305  1.00  0.00           H  
HETATM   36  H5  UNL     1      -6.085   0.888   1.888  1.00  0.00           H  
HETATM   37  H6  UNL     1      -7.427  -1.874  -0.827  1.00  0.00           H  
HETATM   38  H7  UNL     1      -8.306  -1.727   0.695  1.00  0.00           H  
HETATM   39  H8  UNL     1      -9.648   0.063  -0.172  1.00  0.00           H  
HETATM   40  H9  UNL     1      -9.463  -1.068  -1.561  1.00  0.00           H  
HETATM   41  H10 UNL     1      -8.462   0.384  -1.545  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.456   0.748  -0.808  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.621  -0.960  -1.223  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.396  -0.072   1.455  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.683  -1.722   0.899  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.200  -1.328  -1.039  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.383  -0.984   0.567  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.563   1.179  -1.279  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.348   1.189   1.503  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.823   1.956   0.825  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.244   2.600   0.332  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.494   1.096  -2.273  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.318   0.044   3.302  1.00  0.00           H  
HETATM   54  H23 UNL     1       0.238  -1.694   2.876  1.00  0.00           H  
HETATM   55  H24 UNL     1       1.854  -0.830   3.070  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.928  -0.560   1.130  1.00  0.00           H  
HETATM   57  H26 UNL     1       3.196   0.587  -2.463  1.00  0.00           H  
HETATM   58  H27 UNL     1       3.782  -2.162  -0.244  1.00  0.00           H  
HETATM   59  H28 UNL     1       6.057  -2.845   0.506  1.00  0.00           H  
HETATM   60  H29 UNL     1      11.483  -0.956  -0.338  1.00  0.00           H  
HETATM   61  H30 UNL     1      10.890  -0.747   1.346  1.00  0.00           H  
HETATM   62  H31 UNL     1      10.590  -2.303   0.532  1.00  0.00           H  
HETATM   63  H32 UNL     1      10.024   1.100  -0.950  1.00  0.00           H  
HETATM   64  H33 UNL     1       7.570   3.054  -1.356  1.00  0.00           H  
HETATM   65  H34 UNL     1       7.843   2.235  -2.897  1.00  0.00           H  
HETATM   66  H35 UNL     1       5.462   1.460  -1.868  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4    6
CONECT    4    5   37   38
CONECT    5   39   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   11   48
CONECT   10   49   50   51
CONECT   11   12   52
CONECT   12   13   13   31
CONECT   13   14
CONECT   14   15   16   16
CONECT   15   53   54   55
CONECT   16   17   56
CONECT   17   18   31   31
CONECT   18   19   57
CONECT   19   20   20   30
CONECT   20   21   58
CONECT   21   22   22   59
CONECT   22   23   29
CONECT   23   24   24
CONECT   24   25   26
CONECT   25   60   61   62
CONECT   26   27   27   63
CONECT   27   28   29
CONECT   28   64   65
CONECT   29   30   30
CONECT   30   66
END

HMDB0255777
     RDKit          3D
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquin...
 66 68  0  0  0  0  0  0  0  0999 V2000
   -7.8643    1.7524    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402    0.5290    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158   -0.3488    0.4060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8667   -1.0961   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9281   -0.3600   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153   -0.2569   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -0.6873    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -0.6455   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    0.7439   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745    1.6623    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    0.7888   -1.2839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    0.4281   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.0249    0.6224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -0.3388    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -0.7750    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -0.2859    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.1248   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    0.1668   -1.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -0.3090   -1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -1.5194   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -1.9139   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -1.1121   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398   -1.4591    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -0.7299   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6798   -1.2005    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1603    0.4731   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301    0.9192   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    2.1475   -1.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368    0.1058   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    0.5093   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    0.4679   -1.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7616    1.9902    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8906    1.5944    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4878    2.6427    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5318   -0.0403    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855    0.8884    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4274   -1.8738   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3064   -1.7275    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6484    0.0634   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4626   -1.0681   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4620    0.3843   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558    0.7478   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210   -0.9597   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -0.0720    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827   -1.7216    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -1.3285   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -0.9844    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    1.1790   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.1892    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    1.9558    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    2.6001    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    1.0961   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    0.0441    3.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -1.6935    2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -0.8300    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283   -0.5602    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    0.5870   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -2.1625   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -2.8445    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4830   -0.9563   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900   -0.7472    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5902   -2.3032    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0242    1.1003   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    3.0536   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432    2.2348   -2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    1.4597   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 17 31  2  0
 31 12  1  0
 30 19  1  0
 29 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 20 58  1  0
 21 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
NSC-23766	ChEBI
NSC23766	ChEBI
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine	ChEBI

Chemical Formula

C₂₄H₃₅N₇

Average Molecular Weight

421.593

Monoisotopic Molecular Weight

421.295394155

IUPAC Name

N6-(2-{[5-(diethylamino)pentan-2-yl]amino}-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine

Traditional Name

N6-(2-{[5-(diethylamino)pentan-2-yl]amino}-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine

CAS Registry Number

Not Available

SMILES

CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC3=C(C=C2)N=C(C)C=C3N)=N1

InChI Identifier

InChI=1S/C24H35N7/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30)

InChI Key

DEFBCZWQLILOJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

4-aminoquinolines

Alternative Parents

Substituents

4-aminoquinoline
Aminopyridine
Aminopyrimidine
Methylpyridine
Secondary aliphatic/aromatic amine
Pyridine
Pyrimidine
Imidolactam
Benzenoid
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Secondary amine
Amine
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.94	ALOGPS
logP	3.55	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	15.57	ChemAxon
pKa (Strongest Basic)	10.34	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	130.91 m³·mol⁻¹	ChemAxon
Polarizability	49.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	209.316	30932474
DeepCCS	[M-H]-	206.958	30932474
DeepCCS	[M-2H]-	240.987	30932474
DeepCCS	[M+Na]+	216.902	30932474
AllCCS	[M+H]+	209.5	32859911
AllCCS	[M+H-H2O]+	207.3	32859911
AllCCS	[M+NH4]+	211.5	32859911
AllCCS	[M+Na]+	212.1	32859911
AllCCS	[M-H]-	205.0	32859911
AllCCS	[M+Na-2H]-	206.2	32859911
AllCCS	[M+HCOO]-	207.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.488 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	421.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	172.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	97.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	329.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	283.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	764.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	574.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	60.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	524.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	177.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	715.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	972.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	386.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine	CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC3=C(C=C2)N=C(C)C=C3N)=N1	5055.8	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine	CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC3=C(C=C2)N=C(C)C=C3N)=N1	3707.8	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine	CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC3=C(C=C2)N=C(C)C=C3N)=N1	3953.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TMS,isomer #1	CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N[Si](C)(C)C)C3=C2)=N1	4042.9	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TMS,isomer #1	CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N[Si](C)(C)C)C3=C2)=N1	3527.0	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TMS,isomer #1	CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N[Si](C)(C)C)C3=C2)=N1	5209.0	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TMS,isomer #2	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N)C3=C2)=N1)[Si](C)(C)C	3813.0	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TMS,isomer #2	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N)C3=C2)=N1)[Si](C)(C)C	3518.2	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TMS,isomer #2	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N)C3=C2)=N1)[Si](C)(C)C	5238.4	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N)C3=C2)[Si](C)(C)C)=N1	3765.8	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N)C3=C2)[Si](C)(C)C)=N1	3348.7	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N)C3=C2)[Si](C)(C)C)=N1	5168.1	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N[Si](C)(C)C)C3=C2)=N1)[Si](C)(C)C	3884.2	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N[Si](C)(C)C)C3=C2)=N1)[Si](C)(C)C	3541.9	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N[Si](C)(C)C)C3=C2)=N1)[Si](C)(C)C	4818.9	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TMS,isomer #2	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N[Si](C)(C)C)C3=C2)[Si](C)(C)C)=N1	3809.7	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TMS,isomer #2	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N[Si](C)(C)C)C3=C2)[Si](C)(C)C)=N1	3414.4	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TMS,isomer #2	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N[Si](C)(C)C)C3=C2)[Si](C)(C)C)=N1	4753.6	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2)=N1	3810.2	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2)=N1	3411.0	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2)=N1	4884.5	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TMS,isomer #4	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N)C3=C2)[Si](C)(C)C)=N1)[Si](C)(C)C	3624.6	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TMS,isomer #4	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N)C3=C2)[Si](C)(C)C)=N1)[Si](C)(C)C	3414.2	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TMS,isomer #4	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N)C3=C2)[Si](C)(C)C)=N1)[Si](C)(C)C	4812.0	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N[Si](C)(C)C)C3=C2)[Si](C)(C)C)=N1)[Si](C)(C)C	3697.7	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N[Si](C)(C)C)C3=C2)[Si](C)(C)C)=N1)[Si](C)(C)C	3436.7	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N[Si](C)(C)C)C3=C2)[Si](C)(C)C)=N1)[Si](C)(C)C	4384.3	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TMS,isomer #2	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2)=N1)[Si](C)(C)C	3759.8	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TMS,isomer #2	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2)=N1)[Si](C)(C)C	3387.7	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TMS,isomer #2	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2)=N1)[Si](C)(C)C	4523.2	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2)[Si](C)(C)C)=N1	3634.7	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2)[Si](C)(C)C)=N1	3294.8	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2)[Si](C)(C)C)=N1	4467.3	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,4TMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2)[Si](C)(C)C)=N1)[Si](C)(C)C	3650.2	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,4TMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2)[Si](C)(C)C)=N1)[Si](C)(C)C	3291.3	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,4TMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C3=C2)[Si](C)(C)C)=N1)[Si](C)(C)C	4123.2	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TBDMS,isomer #1	CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N[Si](C)(C)C(C)(C)C)C3=C2)=N1	4182.5	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TBDMS,isomer #1	CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N[Si](C)(C)C(C)(C)C)C3=C2)=N1	3695.0	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TBDMS,isomer #1	CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N[Si](C)(C)C(C)(C)C)C3=C2)=N1	5179.6	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TBDMS,isomer #2	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N)C3=C2)=N1)[Si](C)(C)C(C)(C)C	4019.9	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TBDMS,isomer #2	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N)C3=C2)=N1)[Si](C)(C)C(C)(C)C	3708.5	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TBDMS,isomer #2	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N)C3=C2)=N1)[Si](C)(C)C(C)(C)C	5186.6	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TBDMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N)C3=C2)[Si](C)(C)C(C)(C)C)=N1	3929.9	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TBDMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N)C3=C2)[Si](C)(C)C(C)(C)C)=N1	3523.0	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,1TBDMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N)C3=C2)[Si](C)(C)C(C)(C)C)=N1	5137.6	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TBDMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N[Si](C)(C)C(C)(C)C)C3=C2)=N1)[Si](C)(C)C(C)(C)C	4179.4	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TBDMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N[Si](C)(C)C(C)(C)C)C3=C2)=N1)[Si](C)(C)C(C)(C)C	3931.8	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TBDMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N[Si](C)(C)C(C)(C)C)C3=C2)=N1)[Si](C)(C)C(C)(C)C	4828.1	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TBDMS,isomer #2	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N[Si](C)(C)C(C)(C)C)C3=C2)[Si](C)(C)C(C)(C)C)=N1	4067.9	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TBDMS,isomer #2	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N[Si](C)(C)C(C)(C)C)C3=C2)[Si](C)(C)C(C)(C)C)=N1	3747.6	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TBDMS,isomer #2	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N[Si](C)(C)C(C)(C)C)C3=C2)[Si](C)(C)C(C)(C)C)=N1	4779.0	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TBDMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2)=N1	4125.6	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TBDMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2)=N1	3814.2	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TBDMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2)=N1	4919.7	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TBDMS,isomer #4	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N)C3=C2)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3957.7	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TBDMS,isomer #4	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N)C3=C2)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3727.7	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,2TBDMS,isomer #4	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N)C3=C2)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4794.7	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TBDMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N[Si](C)(C)C(C)(C)C)C3=C2)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4136.7	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TBDMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N[Si](C)(C)C(C)(C)C)C3=C2)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3893.8	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TBDMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N[Si](C)(C)C(C)(C)C)C3=C2)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4495.3	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TBDMS,isomer #2	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2)=N1)[Si](C)(C)C(C)(C)C	4198.1	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TBDMS,isomer #2	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2)=N1)[Si](C)(C)C(C)(C)C	4019.9	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TBDMS,isomer #2	CCN(CC)CCCC(C)N(C1=NC(C)=CC(NC2=CC=C3N=C(C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2)=N1)[Si](C)(C)C(C)(C)C	4602.6	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TBDMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2)[Si](C)(C)C(C)(C)C)=N1	4102.1	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TBDMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2)[Si](C)(C)C(C)(C)C)=N1	3879.8	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,3TBDMS,isomer #3	CCN(CC)CCCC(C)NC1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2)[Si](C)(C)C(C)(C)C)=N1	4568.9	Standard polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,4TBDMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4278.2	Semi standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,4TBDMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4023.4	Standard non polar	33892256
N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine,4TBDMS,isomer #1	CCN(CC)CCCC(C)N(C1=NC(C)=CC(N(C2=CC=C3N=C(C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C2)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4319.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9314300000-5ff5987fdb26c229e081	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

362675

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

409805

PDB ID

Not Available

ChEBI ID

144984

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine (HMDB0255777)

MOL for HMDB0255777 (N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine)

3D MOL for HMDB0255777 (N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine)

3D SDF for HMDB0255777 (N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine)

3D-SDF for HMDB0255777 (N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine)

PDB for HMDB0255777 (N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine)

3D PDB for HMDB0255777 (N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine)

SMILES for HMDB0255777 (N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine)

INCHI for HMDB0255777 (N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine)

Structure for HMDB0255777 (N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine)

3D Structure for HMDB0255777 (N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra