S19
Summary
Name: | 2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide |
Synonyms: | GSK143 |
Formula: | C17 H22 N6 O2 |
Formal charge: | 0 |
Formula weight: | 342.396 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide |
OpenEye OEToolkits | 1.7.2 | 2-[[(3R,4R)-3-azanyloxan-4-yl]amino]-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(N)c1c(nc(nc1)NC2CCOCC2N)Nc3ccc(cc3)C |
InChI | InChI | 1.03 | InChI=1S/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/m0/s1 |
InChIKey | InChI | 1.03 | KBPYMFSSFLOJPH-UONOGXRCSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1 |
SMILES | CACTVS | 3.370 | Cc1ccc(Nc2nc(N[CH]3CCOC[CH]3N)ncc2C(N)=O)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1ccc(cc1)Nc2c(cnc(n2)N[C@@H]3CCOC[C@@H]3N)C(=O)N |
SMILES | OpenEye OEToolkits | 1.7.2 | Cc1ccc(cc1)Nc2c(cnc(n2)NC3CCOCC3N)C(=O)N |