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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:22:51 UTC

Update Date

2021-09-26 22:57:01 UTC

HMDB ID

HMDB0247374

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide

Description

2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond. Based on a literature review very few articles have been published on 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-({5-chloro-2-[(2-methoxy-4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}amino)-n-methylbenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide 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

BI9
  Mrv0541 02241213262D          

 33 36  0  0  0  0            999 V2000
    8.3053   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053   -2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908   -1.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -1.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    1.3075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    1.3075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    2.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    3.3700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    2.5450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    2.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    3.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    3.7825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 22  2  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0247374
     RDKit          3D
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)...
 58 61  0  0  0  0  0  0  0  0999 V2000
   -9.1269   -1.4644   -2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3754   -0.8000   -1.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9486   -0.6657   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4442   -1.1548   -2.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1488   -0.0215   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8429    0.3672    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762    0.9297    1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    1.1099    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366    0.7318    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    0.1629   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -0.1425   -1.6285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.2324   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -0.0601   -0.8049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -0.1627   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613    0.0404    0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -0.0148    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.2897   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -0.3356   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128   -0.1022    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203   -0.1482    0.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    0.4366    1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8672    1.1143    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6261    0.4680    0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9009    0.2059   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160   -0.7939   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    0.1732    1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    0.2252    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.5080    2.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    0.7393    3.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -0.4549   -2.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -0.6458   -3.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -0.5351   -3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -0.7671   -4.3836 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.1584   -2.5617   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1679   -1.0816   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6791   -1.1709   -3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9071   -0.4509   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9179    0.2417    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428    1.2308    2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    1.5638    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    0.9212    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -0.2978   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    0.2652    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   -0.4864   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -0.5527   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    1.2065    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816   -0.4188    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.1861    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    1.1170    2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5966   -0.2507   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4230    1.0983   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293   -1.1975   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104   -1.6461    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    0.3543    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    1.0823    4.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    1.5307    3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -0.2219    4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -0.8815   -4.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 14 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 10  5  1  0
 32 12  1  0
 27 16  1  0
 25 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 11 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
M  END

BI9
  Mrv0541 02241213262D          

 33 36  0  0  0  0            999 V2000
    8.3053   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053   -2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908   -1.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -1.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    1.3075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    1.3075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    2.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    3.3700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    2.5450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    2.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    3.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    3.7825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 22  2  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247374

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C1=C(NC2=NC(NC3=CC=C(C=C3OC)N3CCOCC3)=NC=C2Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)

> <INCHI_KEY>
UYJNQQDJUOUFQJ-UHFFFAOYSA-N

> <FORMULA>
C23H25ClN6O3

> <MOLECULAR_WEIGHT>
468.936

> <EXACT_MASS>
468.167666403

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
49.52862038542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.913063736333333

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.975373738100615

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.788004183309283

> <JCHEM_PKA_STRONGEST_BASIC>
4.015680665280309

> <JCHEM_POLAR_SURFACE_AREA>
100.64000000000001

> <JCHEM_REFRACTIVITY>
128.7004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247374
     RDKit          3D
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)...
 58 61  0  0  0  0  0  0  0  0999 V2000
   -9.1269   -1.4644   -2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3754   -0.8000   -1.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9486   -0.6657   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4442   -1.1548   -2.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1488   -0.0215   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8429    0.3672    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762    0.9297    1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    1.1099    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366    0.7318    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    0.1629   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -0.1425   -1.6285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.2324   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -0.0601   -0.8049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -0.1627   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613    0.0404    0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -0.0148    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.2897   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -0.3356   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128   -0.1022    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203   -0.1482    0.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    0.4366    1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8672    1.1143    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6261    0.4680    0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9009    0.2059   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160   -0.7939   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    0.1732    1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    0.2252    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.5080    2.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    0.7393    3.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -0.4549   -2.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -0.6458   -3.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -0.5351   -3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -0.7671   -4.3836 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.1584   -2.5617   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1679   -1.0816   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6791   -1.1709   -3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9071   -0.4509   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9179    0.2417    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428    1.2308    2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    1.5638    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    0.9212    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -0.2978   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    0.2652    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   -0.4864   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -0.5527   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    1.2065    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816   -0.4188    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.1861    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    1.1170    2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5966   -0.2507   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4230    1.0983   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293   -1.1975   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104   -1.6461    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    0.3543    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    1.0823    4.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    1.5307    3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -0.2219    4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -0.8815   -4.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 14 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 10  5  1  0
 32 12  1  0
 27 16  1  0
 25 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 11 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: BI9                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      15.503  -2.179   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.837  -2.949   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.837  -4.489   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.503  -5.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.169  -4.489   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.169  -2.949   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.836  -2.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.502  -2.949   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.168  -2.179   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.835  -2.949   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.501  -2.179   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.836  -0.639   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.502   0.131   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.168  -0.639   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.835   0.131   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.835   1.671   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.501   2.441   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      10.168   2.441   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      10.168   3.981   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.835   4.751   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       8.835   6.291   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       7.501   3.981   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.167   4.751   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.834   3.981   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.834   2.441   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.500   1.671   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.166   2.441   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.166   3.981   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.500   4.751   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.500   6.291   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.166   7.061   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       4.834   7.061   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.834   8.601   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   22                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   17   20   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   24   28   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0247374
HETATM    1  C1  UNL     1      -9.127  -1.464  -2.408  1.00  0.00           C  
HETATM    2  N1  UNL     1      -8.375  -0.800  -1.329  1.00  0.00           N  
HETATM    3  C2  UNL     1      -6.949  -0.666  -1.420  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.444  -1.155  -2.475  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.149  -0.021  -0.389  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.843   0.367   0.766  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.176   0.930   1.822  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.826   1.110   1.742  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.137   0.732   0.610  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.780   0.163  -0.471  1.00  0.00           C  
HETATM   11  N2  UNL     1      -4.077  -0.143  -1.629  1.00  0.00           N  
HETATM   12  C9  UNL     1      -2.666  -0.232  -1.792  1.00  0.00           C  
HETATM   13  N3  UNL     1      -1.816  -0.060  -0.805  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.452  -0.163  -0.954  1.00  0.00           C  
HETATM   15  N4  UNL     1       0.361   0.040   0.165  1.00  0.00           N  
HETATM   16  C11 UNL     1       1.753  -0.015   0.235  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.517  -0.290  -0.862  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.915  -0.336  -0.756  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.513  -0.102   0.460  1.00  0.00           C  
HETATM   20  N5  UNL     1       5.920  -0.148   0.632  1.00  0.00           N  
HETATM   21  C15 UNL     1       6.559   0.437   1.791  1.00  0.00           C  
HETATM   22  C16 UNL     1       7.867   1.114   1.458  1.00  0.00           C  
HETATM   23  O2  UNL     1       8.626   0.468   0.510  1.00  0.00           O  
HETATM   24  C17 UNL     1       7.901   0.206  -0.658  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.816  -0.794  -0.322  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.725   0.173   1.556  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.355   0.225   1.483  1.00  0.00           C  
HETATM   28  O3  UNL     1       1.580   0.508   2.613  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.250   0.739   3.837  1.00  0.00           C  
HETATM   30  N6  UNL     1      -0.021  -0.455  -2.190  1.00  0.00           N  
HETATM   31  C22 UNL     1      -0.798  -0.646  -3.245  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.166  -0.535  -3.059  1.00  0.00           C  
HETATM   33 CL1  UNL     1      -3.280  -0.767  -4.384  1.00  0.00          CL  
HETATM   34  H1  UNL     1      -9.158  -2.562  -2.256  1.00  0.00           H  
HETATM   35  H2  UNL     1     -10.168  -1.082  -2.418  1.00  0.00           H  
HETATM   36  H3  UNL     1      -8.679  -1.171  -3.380  1.00  0.00           H  
HETATM   37  H4  UNL     1      -8.907  -0.451  -0.543  1.00  0.00           H  
HETATM   38  H5  UNL     1      -7.918   0.242   0.874  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.743   1.231   2.728  1.00  0.00           H  
HETATM   40  H7  UNL     1      -4.320   1.564   2.609  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.088   0.921   0.635  1.00  0.00           H  
HETATM   42  H9  UNL     1      -4.651  -0.298  -2.511  1.00  0.00           H  
HETATM   43  H10 UNL     1      -0.157   0.265   1.075  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.124  -0.486  -1.862  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.487  -0.553  -1.641  1.00  0.00           H  
HETATM   46  H13 UNL     1       5.934   1.206   2.293  1.00  0.00           H  
HETATM   47  H14 UNL     1       6.782  -0.419   2.487  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.687   2.186   1.182  1.00  0.00           H  
HETATM   49  H16 UNL     1       8.476   1.117   2.406  1.00  0.00           H  
HETATM   50  H17 UNL     1       8.597  -0.251  -1.378  1.00  0.00           H  
HETATM   51  H18 UNL     1       7.423   1.098  -1.081  1.00  0.00           H  
HETATM   52  H19 UNL     1       6.329  -1.197  -1.203  1.00  0.00           H  
HETATM   53  H20 UNL     1       7.310  -1.646   0.215  1.00  0.00           H  
HETATM   54  H21 UNL     1       4.171   0.354   2.529  1.00  0.00           H  
HETATM   55  H22 UNL     1       1.562   1.082   4.629  1.00  0.00           H  
HETATM   56  H23 UNL     1       3.026   1.531   3.739  1.00  0.00           H  
HETATM   57  H24 UNL     1       2.757  -0.222   4.111  1.00  0.00           H  
HETATM   58  H25 UNL     1      -0.454  -0.881  -4.242  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   38
CONECT    7    8    8   39
CONECT    8    9   40
CONECT    9   10   10   41
CONECT   10   11
CONECT   11   12   42
CONECT   12   13   13   32
CONECT   13   14
CONECT   14   15   30   30
CONECT   15   16   43
CONECT   16   17   17   27
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   20   26
CONECT   20   21   25
CONECT   21   22   46   47
CONECT   22   23   48   49
CONECT   23   24
CONECT   24   25   50   51
CONECT   25   52   53
CONECT   26   27   27   54
CONECT   27   28
CONECT   28   29
CONECT   29   55   56   57
CONECT   30   31
CONECT   31   32   32   58
CONECT   32   33
END

HMDB0247374
     RDKit          3D
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)...
 58 61  0  0  0  0  0  0  0  0999 V2000
   -9.1269   -1.4644   -2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3754   -0.8000   -1.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9486   -0.6657   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4442   -1.1548   -2.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1488   -0.0215   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8429    0.3672    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762    0.9297    1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    1.1099    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366    0.7318    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    0.1629   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772   -0.1425   -1.6285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.2324   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -0.0601   -0.8049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -0.1627   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613    0.0404    0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -0.0148    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.2897   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -0.3356   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128   -0.1022    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203   -0.1482    0.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    0.4366    1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8672    1.1143    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6261    0.4680    0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9009    0.2059   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160   -0.7939   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    0.1732    1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    0.2252    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.5080    2.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    0.7393    3.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -0.4549   -2.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -0.6458   -3.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -0.5351   -3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -0.7671   -4.3836 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.1584   -2.5617   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1679   -1.0816   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6791   -1.1709   -3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9071   -0.4509   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9179    0.2417    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428    1.2308    2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    1.5638    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    0.9212    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -0.2978   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    0.2652    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   -0.4864   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -0.5527   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    1.2065    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816   -0.4188    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.1861    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    1.1170    2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5966   -0.2507   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4230    1.0983   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293   -1.1975   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104   -1.6461    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    0.3543    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    1.0823    4.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    1.5307    3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -0.2219    4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -0.8815   -4.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 14 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 10  5  1  0
 32 12  1  0
 27 16  1  0
 25 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 11 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(5-Chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}-3,4-dihydropyrimidin-4-ylidene)amino]-N-methylbenzene-1-carboximidate	Generator

Chemical Formula

C₂₃H₂₅ClN₆O₃

Average Molecular Weight

468.936

Monoisotopic Molecular Weight

468.167666403

IUPAC Name

2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide

Traditional Name

2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide

CAS Registry Number

Not Available

SMILES

CNC(=O)C1=C(NC2=NC(NC3=CC=C(C=C3OC)N3CCOCC3)=NC=C2Cl)C=CC=C1

InChI Identifier

InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)

InChI Key

UYJNQQDJUOUFQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Phenylmorpholines

Alternative Parents

Substituents

Phenylmorpholine
Benzamide
Benzoic acid or derivatives
Methoxyaniline
Aminophenyl ether
Phenoxy compound
Benzoyl
Phenol ether
Anisole
Tertiary aliphatic/aromatic amine
Methoxybenzene
Dialkylarylamine
Aniline or substituted anilines
Aminopyrimidine
Halopyrimidine
Alkyl aryl ether
Benzenoid
Pyrimidine
Imidolactam
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Vinylogous amide
Heteroaromatic compound
Tertiary amine
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Ether
Dialkyl ether
Oxacycle
Secondary amine
Azacycle
Organic oxide
Amine
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.93	ALOGPS
logP	4.91	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.79	ChemAxon
pKa (Strongest Basic)	4.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.7 m³·mol⁻¹	ChemAxon
Polarizability	49.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	209.796	30932474
DeepCCS	[M-H]-	207.438	30932474
DeepCCS	[M-2H]-	241.315	30932474
DeepCCS	[M+Na]+	216.542	30932474
AllCCS	[M+H]+	210.4	32859911
AllCCS	[M+H-H2O]+	208.3	32859911
AllCCS	[M+NH4]+	212.3	32859911
AllCCS	[M+Na]+	212.8	32859911
AllCCS	[M-H]-	204.7	32859911
AllCCS	[M+Na-2H]-	205.1	32859911
AllCCS	[M+HCOO]-	205.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.7027 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.65 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2704.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	203.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	175.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	636.1 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	751.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	82.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1234.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	432.5 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	1438.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	338.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	426.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	198.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	130.0 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	13.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide	CNC(=O)C1=C(NC2=NC(NC3=CC=C(C=C3OC)N3CCOCC3)=NC=C2Cl)C=CC=C1	5109.3	Standard polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide	CNC(=O)C1=C(NC2=NC(NC3=CC=C(C=C3OC)N3CCOCC3)=NC=C2Cl)C=CC=C1	4060.8	Standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide	CNC(=O)C1=C(NC2=NC(NC3=CC=C(C=C3OC)N3CCOCC3)=NC=C2Cl)C=CC=C1	4533.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2C(=O)N(C)[Si](C)(C)C)=N1	4127.4	Semi standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2C(=O)N(C)[Si](C)(C)C)=N1	3672.6	Standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2C(=O)N(C)[Si](C)(C)C)=N1	5634.7	Standard polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TMS,isomer #2	CNC(=O)C1=CC=CC=C1N(C1=NC(NC2=CC=C(N3CCOCC3)C=C2OC)=NC=C1Cl)[Si](C)(C)C	3965.1	Semi standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TMS,isomer #2	CNC(=O)C1=CC=CC=C1N(C1=NC(NC2=CC=C(N3CCOCC3)C=C2OC)=NC=C1Cl)[Si](C)(C)C	3714.0	Standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TMS,isomer #2	CNC(=O)C1=CC=CC=C1N(C1=NC(NC2=CC=C(N3CCOCC3)C=C2OC)=NC=C1Cl)[Si](C)(C)C	5480.8	Standard polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TMS,isomer #3	CNC(=O)C1=CC=CC=C1NC1=NC(N(C2=CC=C(N3CCOCC3)C=C2OC)[Si](C)(C)C)=NC=C1Cl	4004.8	Semi standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TMS,isomer #3	CNC(=O)C1=CC=CC=C1NC1=NC(N(C2=CC=C(N3CCOCC3)C=C2OC)[Si](C)(C)C)=NC=C1Cl	3602.4	Standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TMS,isomer #3	CNC(=O)C1=CC=CC=C1NC1=NC(N(C2=CC=C(N3CCOCC3)C=C2OC)[Si](C)(C)C)=NC=C1Cl	5531.3	Standard polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2C(=O)N(C)[Si](C)(C)C)=N1)[Si](C)(C)C	3942.4	Semi standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2C(=O)N(C)[Si](C)(C)C)=N1)[Si](C)(C)C	3476.6	Standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2C(=O)N(C)[Si](C)(C)C)=N1)[Si](C)(C)C	5211.3	Standard polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TMS,isomer #2	COC1=CC(N2CCOCC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)=N1	3907.5	Semi standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TMS,isomer #2	COC1=CC(N2CCOCC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)=N1	3565.6	Standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TMS,isomer #2	COC1=CC(N2CCOCC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)=N1	5172.8	Standard polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TMS,isomer #3	CNC(=O)C1=CC=CC=C1N(C1=NC(N(C2=CC=C(N3CCOCC3)C=C2OC)[Si](C)(C)C)=NC=C1Cl)[Si](C)(C)C	3878.2	Semi standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TMS,isomer #3	CNC(=O)C1=CC=CC=C1N(C1=NC(N(C2=CC=C(N3CCOCC3)C=C2OC)[Si](C)(C)C)=NC=C1Cl)[Si](C)(C)C	3555.0	Standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TMS,isomer #3	CNC(=O)C1=CC=CC=C1N(C1=NC(N(C2=CC=C(N3CCOCC3)C=C2OC)[Si](C)(C)C)=NC=C1Cl)[Si](C)(C)C	5068.3	Standard polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,3TMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3812.5	Semi standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,3TMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3444.4	Standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,3TMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2C(=O)N(C)[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	4777.3	Standard polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TBDMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2C(=O)N(C)[Si](C)(C)C(C)(C)C)=N1	4320.6	Semi standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TBDMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2C(=O)N(C)[Si](C)(C)C(C)(C)C)=N1	3869.5	Standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TBDMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1NC1=NC=C(Cl)C(NC2=CC=CC=C2C(=O)N(C)[Si](C)(C)C(C)(C)C)=N1	5697.7	Standard polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TBDMS,isomer #2	CNC(=O)C1=CC=CC=C1N(C1=NC(NC2=CC=C(N3CCOCC3)C=C2OC)=NC=C1Cl)[Si](C)(C)C(C)(C)C	4156.9	Semi standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TBDMS,isomer #2	CNC(=O)C1=CC=CC=C1N(C1=NC(NC2=CC=C(N3CCOCC3)C=C2OC)=NC=C1Cl)[Si](C)(C)C(C)(C)C	3928.3	Standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TBDMS,isomer #2	CNC(=O)C1=CC=CC=C1N(C1=NC(NC2=CC=C(N3CCOCC3)C=C2OC)=NC=C1Cl)[Si](C)(C)C(C)(C)C	5493.5	Standard polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TBDMS,isomer #3	CNC(=O)C1=CC=CC=C1NC1=NC(N(C2=CC=C(N3CCOCC3)C=C2OC)[Si](C)(C)C(C)(C)C)=NC=C1Cl	4215.5	Semi standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TBDMS,isomer #3	CNC(=O)C1=CC=CC=C1NC1=NC(N(C2=CC=C(N3CCOCC3)C=C2OC)[Si](C)(C)C(C)(C)C)=NC=C1Cl	3806.7	Standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,1TBDMS,isomer #3	CNC(=O)C1=CC=CC=C1NC1=NC(N(C2=CC=C(N3CCOCC3)C=C2OC)[Si](C)(C)C(C)(C)C)=NC=C1Cl	5531.3	Standard polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TBDMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2C(=O)N(C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4327.7	Semi standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TBDMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2C(=O)N(C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3896.9	Standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TBDMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2C(=O)N(C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5250.1	Standard polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TBDMS,isomer #2	COC1=CC(N2CCOCC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4282.3	Semi standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TBDMS,isomer #2	COC1=CC(N2CCOCC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3992.6	Standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TBDMS,isomer #2	COC1=CC(N2CCOCC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5230.2	Standard polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TBDMS,isomer #3	CNC(=O)C1=CC=CC=C1N(C1=NC(N(C2=CC=C(N3CCOCC3)C=C2OC)[Si](C)(C)C(C)(C)C)=NC=C1Cl)[Si](C)(C)C(C)(C)C	4224.6	Semi standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TBDMS,isomer #3	CNC(=O)C1=CC=CC=C1N(C1=NC(N(C2=CC=C(N3CCOCC3)C=C2OC)[Si](C)(C)C(C)(C)C)=NC=C1Cl)[Si](C)(C)C(C)(C)C	3943.3	Standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,2TBDMS,isomer #3	CNC(=O)C1=CC=CC=C1N(C1=NC(N(C2=CC=C(N3CCOCC3)C=C2OC)[Si](C)(C)C(C)(C)C)=NC=C1Cl)[Si](C)(C)C(C)(C)C	5069.8	Standard polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,3TBDMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4337.9	Semi standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,3TBDMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4024.2	Standard non polar	33892256
2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide,3TBDMS,isomer #1	COC1=CC(N2CCOCC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2C(=O)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4876.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05gr-0230900000-e7058fdeb362ab979f48	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide 10V, Positive-QTOF	splash10-014i-0100900000-da931d42232230eb7f3c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide 20V, Positive-QTOF	splash10-029t-0723900000-a65d45dd1f864567eec0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide 40V, Positive-QTOF	splash10-014j-0591000000-525da14802edb74a2a6c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide 10V, Negative-QTOF	splash10-014i-0110900000-0bf76fc2bbe7a6435971	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide 20V, Negative-QTOF	splash10-00lr-2194600000-677a86738a542524dd29	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide 40V, Negative-QTOF	splash10-0006-9753000000-bc8079cd44bc73aa08fa	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide 10V, Positive-QTOF	splash10-000i-0000900000-8bbcd9a37380f7a10064	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide 20V, Positive-QTOF	splash10-000i-0000900000-1793beb5fdddf3ebe43e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide 40V, Positive-QTOF	splash10-01r6-1219600000-e8a9da5edc2763a21895	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide 10V, Negative-QTOF	splash10-014i-0000900000-9c47dbfbbd3f34e063c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide 20V, Negative-QTOF	splash10-015c-3004900000-56d370044c605fb98970	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide 40V, Negative-QTOF	splash10-014i-5363900000-927f5961fd4399c678ea	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

DB07460

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8109975

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9934347

PDB ID

Not Available

ChEBI ID

Not Available

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 2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide (HMDB0247374)

MOL for HMDB0247374 (2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide)

3D MOL for HMDB0247374 (2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide)

3D SDF for HMDB0247374 (2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide)

3D-SDF for HMDB0247374 (2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide)

PDB for HMDB0247374 (2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide)

3D PDB for HMDB0247374 (2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide)

SMILES for HMDB0247374 (2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide)

INCHI for HMDB0247374 (2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide)

Structure for HMDB0247374 (2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide)

3D Structure for HMDB0247374 (2-({5-Chloro-2-[(2-Methoxy-4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}amino)-N-Methylbenzamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra