4YW
Summary
| Name: | 2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine |
| Formula: | C20 H27 N7 O2 S |
| Formal charge: | 0 |
| Formula weight: | 429.539 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine |
| OpenEye OEToolkits | 1.9.2 | 2-methyl-N-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(CC4)S(C)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C20H27N7O2S/c1-13(2)27-14(3)23-16-12-22-19(11-17(16)27)24-18-5-8-21-20(25-18)26-9-6-15(7-10-26)30(4,28)29/h5,8,11-13,15H,6-7,9-10H2,1-4H3,(H,21,22,24,25) |
| InChIKey | InChI | 1.03 | UMJAMNNZTJYPHO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CCC(CC4)[S](C)(=O)=O)cc12 |
| SMILES | CACTVS | 3.385 | CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CCC(CC4)[S](C)(=O)=O)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(CC4)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(CC4)S(=O)(=O)C |
