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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:40:54 UTC

Update Date

2021-09-26 22:54:12 UTC

HMDB ID

HMDB0245622

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea

Description

1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea, also known as PD 173074 or 1-tert-butyl-3-(6-(3,5-dimethoxyphenyl)-2-(4-diethylaminobutylamino)pyrido(2,3-D)pyrimidin-7-yl)ureea, belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review a significant number of articles have been published on 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(tert-butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea 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


  Mrv0541 05041409252D          

 38 40  0  0  0  0            999 V2000
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 37 21  1  0  0  0  0
 38  7  1  0  0  0  0
 38 22  1  0  0  0  0
M  END

HMDB0245622
     RDKit          3D
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyr...
 79 81  0  0  0  0  0  0  0  0999 V2000
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 38 79  1  0
M  END


  Mrv0541 05041409252D          

 38 40  0  0  0  0            999 V2000
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    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 21 17  2  0  0  0  0
 22 15  2  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 23  2  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 29 12  1  4  0  0  0
 29 26  2  0  0  0  0
 30 18  2  0  0  0  0
 30 26  1  0  0  0  0
 31 24  2  0  0  0  0
 31 25  1  0  0  0  0
 32 24  1  0  0  0  0
 32 26  1  0  0  0  0
 33 25  1  4  0  0  0
 33 27  2  0  0  0  0
 34 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35  8  1  0  0  0  0
 35  9  1  0  0  0  0
 35 13  1  0  0  0  0
 36 27  1  0  0  0  0
 37  6  1  0  0  0  0
 37 21  1  0  0  0  0
 38  7  1  0  0  0  0
 38 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245622

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCCCN=C1NC2=NC(N=C(O)NC(C)(C)C)=C(C=C2C=N1)C1=CC(OC)=CC(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)

> <INCHI_KEY>
DXCUKNQANPLTEJ-UHFFFAOYSA-N

> <FORMULA>
C28H41N7O3

> <MOLECULAR_WEIGHT>
523.6702

> <EXACT_MASS>
523.327088213

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
61.36327335330793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-tert-butyl-N'-(2-{[4-(diethylamino)butyl]imino}-6-(3,5-dimethoxyphenyl)-1H,2H-pyrido[2,3-d]pyrimidin-7-yl)carbamimidic acid

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
3.226586409848175

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.662452939862874

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.417652955317037

> <JCHEM_PKA_STRONGEST_BASIC>
10.265443323686668

> <JCHEM_POLAR_SURFACE_AREA>
115.96000000000001

> <JCHEM_REFRACTIVITY>
156.84870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tert-butyl-N'-(2-{[4-(diethylamino)butyl]imino}-6-(3,5-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidin-7-yl)carbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245622
     RDKit          3D
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyr...
 79 81  0  0  0  0  0  0  0  0999 V2000
    9.5139    0.9506   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358    1.0919   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853    0.8513   -0.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457   -0.5245    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6489   -1.4786   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    1.1874   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347    2.6487   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    3.0377   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920    2.6440    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    1.2516    0.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    0.5179    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797   -0.8165    1.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -1.6121    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215   -1.1276    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.9476    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -1.4616    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -2.3234    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -3.2439    2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -4.1070    2.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -5.0302    3.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601   -5.8738    3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215   -3.9924    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857   -3.0908    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6924   -2.9607   -0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8329   -3.7905   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -2.2400    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.0883    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751    0.4743    0.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623    1.3097   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    1.7989   -0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    1.7096   -1.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    3.0123   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557    2.9563   -2.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    3.3123   -2.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    4.1039   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    0.7151    0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    0.2188    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    1.0105    0.8088 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    1.6825   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7935   -0.0983   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0966    1.1971   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846    2.1423   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897    0.4051   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4042   -0.8527    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479   -0.5594    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -1.8526   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610   -2.4001   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738   -1.0190   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    0.8747    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    0.6436   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916    3.1488    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    3.1173   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    4.1426   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    2.5464   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    3.1517    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    3.1027    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -2.6896    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -2.9993    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -3.3472    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827   -5.2643    3.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8670   -6.6319    2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7565   -6.4315    4.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5573   -4.6527    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4940   -4.8212   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3637   -3.6979   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5072   -3.4532    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616   -1.5238   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    1.7925    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    1.1274   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260    3.4075   -3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177    3.4905   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    1.8733   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467    2.9081   -3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    4.4021   -2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    2.8155   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    5.0376   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279    3.9189    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    4.2543   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    2.0184    0.6437 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
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 16 27  2  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 27 36  1  0
 36 37  2  0
 37 38  1  0
 38 11  1  0
 37 14  1  0
 26 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 13 57  1  0
 15 58  1  0
 18 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 30 68  1  0
 31 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
 38 79  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   28                                                            
CONECT    4   28                                                            
CONECT    5   28                                                            
CONECT    6   37                                                            
CONECT    7   38                                                            
CONECT    8    1   35                                                       
CONECT    9    2   35                                                       
CONECT   10   11   12                                                       
CONECT   11   10   13                                                       
CONECT   12   10   29                                                       
CONECT   13   11   35                                                       
CONECT   14   19   21                                                       
CONECT   15   19   22                                                       
CONECT   16   20   23                                                       
CONECT   17   21   22                                                       
CONECT   18   20   30                                                       
CONECT   19   14   15   23                                                  
CONECT   20   16   18   24                                                  
CONECT   21   14   17   37                                                  
CONECT   22   15   17   38                                                  
CONECT   23   16   19   25                                                  
CONECT   24   20   31   32                                                  
CONECT   25   23   31   33                                                  
CONECT   26   29   30   32                                                  
CONECT   27   33   34   36                                                  
CONECT   28    3    4    5   34                                             
CONECT   29   12   26                                                       
CONECT   30   18   26                                                       
CONECT   31   24   25                                                       
CONECT   32   24   26                                                       
CONECT   33   25   27                                                       
CONECT   34   27   28                                                       
CONECT   35    8    9   13                                                  
CONECT   36   27                                                            
CONECT   37    6   21                                                       
CONECT   38    7   22                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0245622
HETATM    1  C1  UNL     1       9.514   0.951  -1.013  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.036   1.092  -1.295  1.00  0.00           C  
HETATM    3  N1  UNL     1       7.285   0.851  -0.106  1.00  0.00           N  
HETATM    4  C3  UNL     1       7.346  -0.524   0.342  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.649  -1.479  -0.574  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.875   1.187  -0.209  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.635   2.649  -0.329  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.199   3.038  -0.470  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.292   2.644   0.658  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.204   1.252   0.869  1.00  0.00           N  
HETATM   11  C9  UNL     1       2.179   0.518   0.939  1.00  0.00           C  
HETATM   12  N3  UNL     1       2.380  -0.817   1.154  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.310  -1.612   1.230  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.022  -1.128   1.099  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.086  -1.948   1.179  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.374  -1.462   1.048  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.543  -2.323   1.132  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.612  -3.244   2.144  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.689  -4.107   2.309  1.00  0.00           C  
HETATM   20  O1  UNL     1      -4.729  -5.030   3.346  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.860  -5.874   3.447  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.721  -3.992   1.376  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.686  -3.091   0.361  1.00  0.00           C  
HETATM   24  O2  UNL     1      -6.692  -2.961  -0.570  1.00  0.00           O  
HETATM   25  C20 UNL     1      -7.833  -3.790  -0.493  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.582  -2.240   0.231  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.497  -0.088   0.829  1.00  0.00           C  
HETATM   28  N4  UNL     1      -3.775   0.474   0.687  1.00  0.00           N  
HETATM   29  C23 UNL     1      -4.062   1.310  -0.253  1.00  0.00           C  
HETATM   30  O3  UNL     1      -5.363   1.799  -0.291  1.00  0.00           O  
HETATM   31  N5  UNL     1      -3.087   1.710  -1.207  1.00  0.00           N  
HETATM   32  C24 UNL     1      -3.312   3.012  -1.845  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.656   2.956  -2.567  1.00  0.00           C  
HETATM   34  C26 UNL     1      -2.203   3.312  -2.843  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.320   4.104  -0.802  1.00  0.00           C  
HETATM   36  N6  UNL     1      -1.409   0.715   0.752  1.00  0.00           N  
HETATM   37  C28 UNL     1      -0.168   0.219   0.883  1.00  0.00           C  
HETATM   38  N7  UNL     1       0.946   1.011   0.809  1.00  0.00           N  
HETATM   39  H1  UNL     1       9.868   1.682  -0.258  1.00  0.00           H  
HETATM   40  H2  UNL     1       9.793  -0.098  -0.769  1.00  0.00           H  
HETATM   41  H3  UNL     1      10.097   1.197  -1.949  1.00  0.00           H  
HETATM   42  H4  UNL     1       7.885   2.142  -1.609  1.00  0.00           H  
HETATM   43  H5  UNL     1       7.790   0.405  -2.132  1.00  0.00           H  
HETATM   44  H6  UNL     1       8.404  -0.853   0.528  1.00  0.00           H  
HETATM   45  H7  UNL     1       6.848  -0.559   1.336  1.00  0.00           H  
HETATM   46  H8  UNL     1       5.690  -1.853  -0.147  1.00  0.00           H  
HETATM   47  H9  UNL     1       7.261  -2.400  -0.775  1.00  0.00           H  
HETATM   48  H10 UNL     1       6.374  -1.019  -1.563  1.00  0.00           H  
HETATM   49  H11 UNL     1       5.461   0.875   0.801  1.00  0.00           H  
HETATM   50  H12 UNL     1       5.334   0.644  -0.992  1.00  0.00           H  
HETATM   51  H13 UNL     1       5.992   3.149   0.626  1.00  0.00           H  
HETATM   52  H14 UNL     1       6.170   3.117  -1.187  1.00  0.00           H  
HETATM   53  H15 UNL     1       4.120   4.143  -0.663  1.00  0.00           H  
HETATM   54  H16 UNL     1       3.818   2.546  -1.393  1.00  0.00           H  
HETATM   55  H17 UNL     1       3.599   3.152   1.619  1.00  0.00           H  
HETATM   56  H18 UNL     1       2.286   3.103   0.457  1.00  0.00           H  
HETATM   57  H19 UNL     1       1.393  -2.690   1.401  1.00  0.00           H  
HETATM   58  H20 UNL     1      -0.920  -2.999   1.349  1.00  0.00           H  
HETATM   59  H21 UNL     1      -2.812  -3.347   2.886  1.00  0.00           H  
HETATM   60  H22 UNL     1      -6.783  -5.264   3.426  1.00  0.00           H  
HETATM   61  H23 UNL     1      -5.867  -6.632   2.639  1.00  0.00           H  
HETATM   62  H24 UNL     1      -5.757  -6.432   4.408  1.00  0.00           H  
HETATM   63  H25 UNL     1      -6.557  -4.653   1.497  1.00  0.00           H  
HETATM   64  H26 UNL     1      -7.494  -4.821  -0.298  1.00  0.00           H  
HETATM   65  H27 UNL     1      -8.364  -3.698  -1.467  1.00  0.00           H  
HETATM   66  H28 UNL     1      -8.507  -3.453   0.344  1.00  0.00           H  
HETATM   67  H29 UNL     1      -4.562  -1.524  -0.584  1.00  0.00           H  
HETATM   68  H30 UNL     1      -5.981   1.792   0.492  1.00  0.00           H  
HETATM   69  H31 UNL     1      -2.259   1.127  -1.451  1.00  0.00           H  
HETATM   70  H32 UNL     1      -4.526   3.407  -3.564  1.00  0.00           H  
HETATM   71  H33 UNL     1      -5.418   3.491  -1.993  1.00  0.00           H  
HETATM   72  H34 UNL     1      -4.950   1.873  -2.692  1.00  0.00           H  
HETATM   73  H35 UNL     1      -2.447   2.908  -3.837  1.00  0.00           H  
HETATM   74  H36 UNL     1      -2.056   4.402  -2.844  1.00  0.00           H  
HETATM   75  H37 UNL     1      -1.288   2.816  -2.463  1.00  0.00           H  
HETATM   76  H38 UNL     1      -3.649   5.038  -1.329  1.00  0.00           H  
HETATM   77  H39 UNL     1      -4.028   3.919   0.008  1.00  0.00           H  
HETATM   78  H40 UNL     1      -2.279   4.254  -0.456  1.00  0.00           H  
HETATM   79  H41 UNL     1       0.708   2.018   0.644  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4    6
CONECT    4    5   44   45
CONECT    5   46   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   11
CONECT   11   12   38
CONECT   12   13   13
CONECT   13   14   57
CONECT   14   15   15   37
CONECT   15   16   58
CONECT   16   17   27   27
CONECT   17   18   18   26
CONECT   18   19   59
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   60   61   62
CONECT   22   23   63
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   64   65   66
CONECT   26   67
CONECT   27   28   36
CONECT   28   29   29
CONECT   29   30   31
CONECT   30   68
CONECT   31   32   69
CONECT   32   33   34   35
CONECT   33   70   71   72
CONECT   34   73   74   75
CONECT   35   76   77   78
CONECT   36   37   37
CONECT   37   38
CONECT   38   79
END

HMDB0245622
     RDKit          3D
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyr...
 79 81  0  0  0  0  0  0  0  0999 V2000
    9.5139    0.9506   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358    1.0919   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853    0.8513   -0.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457   -0.5245    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6489   -1.4786   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    1.1874   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347    2.6487   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    3.0377   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920    2.6440    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    1.2516    0.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    0.5179    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797   -0.8165    1.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -1.6121    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215   -1.1276    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.9476    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -1.4616    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -2.3234    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -3.2439    2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -4.1070    2.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -5.0302    3.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601   -5.8738    3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215   -3.9924    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857   -3.0908    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6924   -2.9607   -0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8329   -3.7905   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -2.2400    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.0883    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751    0.4743    0.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623    1.3097   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    1.7989   -0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    1.7096   -1.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    3.0123   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557    2.9563   -2.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    3.3123   -2.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    4.1039   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    0.7151    0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    0.2188    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    1.0105    0.8088 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    1.6825   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7935   -0.0983   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0966    1.1971   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846    2.1423   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897    0.4051   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4042   -0.8527    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479   -0.5594    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -1.8526   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610   -2.4001   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738   -1.0190   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610    0.8747    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    0.6436   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916    3.1488    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    3.1173   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    4.1426   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    2.5464   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    3.1517    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    3.1027    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -2.6896    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -2.9993    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -3.3472    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827   -5.2643    3.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8670   -6.6319    2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7565   -6.4315    4.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5573   -4.6527    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4940   -4.8212   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3637   -3.6979   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5072   -3.4532    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616   -1.5238   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    1.7925    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    1.1274   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260    3.4075   -3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177    3.4905   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    1.8733   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467    2.9081   -3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    4.4021   -2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    2.8155   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    5.0376   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279    3.9189    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    4.2543   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    2.0184    0.6437 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
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 16 27  2  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 27 36  1  0
 36 37  2  0
 37 38  1  0
 38 11  1  0
 37 14  1  0
 26 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 13 57  1  0
 15 58  1  0
 18 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 30 68  1  0
 31 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
 38 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
PD 173074	ChEBI
PD-173074	ChEBI
1-Tert-butyl-3-(6-(3,5-dimethoxyphenyl)-2-(4-diethylaminobutylamino)pyrido(2,3-D)pyrimidin-7-yl)ureea	HMDB

Chemical Formula

C₂₈H₄₁N₇O₃

Average Molecular Weight

523.6702

Monoisotopic Molecular Weight

523.327088213

IUPAC Name

N-tert-butyl-N'-(2-{[4-(diethylamino)butyl]imino}-6-(3,5-dimethoxyphenyl)-1H,2H-pyrido[2,3-d]pyrimidin-7-yl)carbamimidic acid

Traditional Name

N-tert-butyl-N'-(2-{[4-(diethylamino)butyl]imino}-6-(3,5-dimethoxyphenyl)-1H-pyrido[2,3-d]pyrimidin-7-yl)carbamimidic acid

CAS Registry Number

Not Available

SMILES

CCN(CC)CCCCN=C1NC2=NC(N=C(O)NC(C)(C)C)=C(C=C2C=N1)C1=CC(OC)=CC(OC)=C1

InChI Identifier

InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)

InChI Key

DXCUKNQANPLTEJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

3-phenylpyridine
Pyrido[2,3-d]pyrimidine
M-dimethoxybenzene
Dimethoxybenzene
Pyridopyrimidine
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Heteroaromatic compound
Isourea
Tertiary amine
Tertiary aliphatic amine
Organic 1,3-dipolar compound
Azacycle
Ether
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary amino compound (CHEBI:63448 )
ureas (CHEBI:63448 )
pyridopyrimidine (CHEBI:63448 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.43	ALOGPS
logP	3.23	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.42	ChemAxon
pKa (Strongest Basic)	10.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	115.96 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	156.85 m³·mol⁻¹	ChemAxon
Polarizability	61.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	224.516	30932474
DeepCCS	[M-H]-	222.121	30932474
DeepCCS	[M-2H]-	255.004	30932474
DeepCCS	[M+Na]+	230.918	30932474
AllCCS	[M+H]+	227.7	32859911
AllCCS	[M+H-H2O]+	226.2	32859911
AllCCS	[M+NH4]+	229.1	32859911
AllCCS	[M+Na]+	229.5	32859911
AllCCS	[M-H]-	222.7	32859911
AllCCS	[M+Na-2H]-	225.1	32859911
AllCCS	[M+HCOO]-	227.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea	CCN(CC)CCCCN=C1NC2=NC(N=C(O)NC(C)(C)C)=C(C=C2C=N1)C1=CC(OC)=CC(OC)=C1	4833.8	Standard polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea	CCN(CC)CCCCN=C1NC2=NC(N=C(O)NC(C)(C)C)=C(C=C2C=N1)C1=CC(OC)=CC(OC)=C1	3643.0	Standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea	CCN(CC)CCCCN=C1NC2=NC(N=C(O)NC(C)(C)C)=C(C=C2C=N1)C1=CC(OC)=CC(OC)=C1	4419.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TMS,isomer #1	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O[Si](C)(C)C)N(C(C)(C)C)[Si](C)(C)C)N=C2[NH]1	3907.4	Semi standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TMS,isomer #1	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O[Si](C)(C)C)N(C(C)(C)C)[Si](C)(C)C)N=C2[NH]1	4294.0	Standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TMS,isomer #1	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O[Si](C)(C)C)N(C(C)(C)C)[Si](C)(C)C)N=C2[NH]1	5734.1	Standard polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TMS,isomer #2	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(NC(C)(C)C)O[Si](C)(C)C)N=C2N1[Si](C)(C)C	3920.9	Semi standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TMS,isomer #2	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(NC(C)(C)C)O[Si](C)(C)C)N=C2N1[Si](C)(C)C	4012.8	Standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TMS,isomer #2	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(NC(C)(C)C)O[Si](C)(C)C)N=C2N1[Si](C)(C)C	5739.2	Standard polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TMS,isomer #3	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O)N(C(C)(C)C)[Si](C)(C)C)N=C2N1[Si](C)(C)C	4044.6	Semi standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TMS,isomer #3	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O)N(C(C)(C)C)[Si](C)(C)C)N=C2N1[Si](C)(C)C	4317.6	Standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TMS,isomer #3	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O)N(C(C)(C)C)[Si](C)(C)C)N=C2N1[Si](C)(C)C	5680.7	Standard polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,3TMS,isomer #1	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O[Si](C)(C)C)N(C(C)(C)C)[Si](C)(C)C)N=C2N1[Si](C)(C)C	3950.1	Semi standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,3TMS,isomer #1	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O[Si](C)(C)C)N(C(C)(C)C)[Si](C)(C)C)N=C2N1[Si](C)(C)C	4146.9	Standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,3TMS,isomer #1	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O[Si](C)(C)C)N(C(C)(C)C)[Si](C)(C)C)N=C2N1[Si](C)(C)C	5366.3	Standard polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TBDMS,isomer #1	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O[Si](C)(C)C(C)(C)C)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2[NH]1	4229.1	Semi standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TBDMS,isomer #1	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O[Si](C)(C)C(C)(C)C)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2[NH]1	4628.1	Standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TBDMS,isomer #1	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O[Si](C)(C)C(C)(C)C)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2[NH]1	5657.2	Standard polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TBDMS,isomer #2	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(NC(C)(C)C)O[Si](C)(C)C(C)(C)C)N=C2N1[Si](C)(C)C(C)(C)C	4216.6	Semi standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TBDMS,isomer #2	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(NC(C)(C)C)O[Si](C)(C)C(C)(C)C)N=C2N1[Si](C)(C)C(C)(C)C	4354.6	Standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TBDMS,isomer #2	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(NC(C)(C)C)O[Si](C)(C)C(C)(C)C)N=C2N1[Si](C)(C)C(C)(C)C	5613.0	Standard polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TBDMS,isomer #3	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N1[Si](C)(C)C(C)(C)C	4360.0	Semi standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TBDMS,isomer #3	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N1[Si](C)(C)C(C)(C)C	4650.2	Standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,2TBDMS,isomer #3	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N1[Si](C)(C)C(C)(C)C	5598.1	Standard polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,3TBDMS,isomer #1	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O[Si](C)(C)C(C)(C)C)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N1[Si](C)(C)C(C)(C)C	4442.3	Semi standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,3TBDMS,isomer #1	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O[Si](C)(C)C(C)(C)C)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N1[Si](C)(C)C(C)(C)C	4579.2	Standard non polar	33892256
1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea,3TBDMS,isomer #1	CCN(CC)CCCCN=C1N=CC2=CC(C3=CC(OC)=CC(OC)=C3)=C(N=C(O[Si](C)(C)C(C)(C)C)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N1[Si](C)(C)C(C)(C)C	5303.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea 10V, Positive-QTOF	splash10-00di-0000490000-899600e568dc40bd15e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea 20V, Positive-QTOF	splash10-00fr-1000920000-c79c022220bc18500644	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea 40V, Positive-QTOF	splash10-0zmi-3009220000-3f695840162cda4cf8c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea 10V, Negative-QTOF	splash10-00di-0002190000-25919714291a762d20d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea 20V, Negative-QTOF	splash10-00di-5104930000-6b8a6cb2f41c02dedca5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea 40V, Negative-QTOF	splash10-0006-9101000000-1aa565995b4db85a0759	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

1358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1401

PDB ID

Not Available

ChEBI ID

63448

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 1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea (HMDB0245622)

MOL for HMDB0245622 (1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea)

3D MOL for HMDB0245622 (1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea)

3D SDF for HMDB0245622 (1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea)

3D-SDF for HMDB0245622 (1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea)

PDB for HMDB0245622 (1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea)

3D PDB for HMDB0245622 (1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea)

SMILES for HMDB0245622 (1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea)

INCHI for HMDB0245622 (1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea)

Structure for HMDB0245622 (1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea)

3D Structure for HMDB0245622 (1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra