F1S
概要
| 表記: | N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide |
| 組成式: | C20 H23 Cl N8 O3 S |
| 電荷: | 0 |
| 化学式量: | 490.966 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide |
| OpenEye OEToolkits | 1.7.6 | N-[5-[[3-(4-azanyl-6-methyl-1,3,5-triazin-2-yl)-5-(oxan-4-yl)pyridin-2-yl]amino]-2-chloranyl-pyridin-3-yl]methanesulfonamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=S(=O)(Nc1cc(cnc1Cl)Nc3ncc(cc3c2nc(nc(n2)N)C)C4CCOCC4)C |
| InChI | InChI | 1.03 | InChI=1S/C20H23ClN8O3S/c1-11-25-19(28-20(22)26-11)15-7-13(12-3-5-32-6-4-12)9-24-18(15)27-14-8-16(17(21)23-10-14)29-33(2,30)31/h7-10,12,29H,3-6H2,1-2H3,(H,24,27)(H2,22,25,26,28) |
| InChIKey | InChI | 1.03 | FLBPZSHGOYHCPK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1nc(N)nc(n1)c2cc(cnc2Nc3cnc(Cl)c(N[S](C)(=O)=O)c3)C4CCOCC4 |
| SMILES | CACTVS | 3.370 | Cc1nc(N)nc(n1)c2cc(cnc2Nc3cnc(Cl)c(N[S](C)(=O)=O)c3)C4CCOCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1nc(nc(n1)N)c2cc(cnc2Nc3cc(c(nc3)Cl)NS(=O)(=O)C)C4CCOCC4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1nc(nc(n1)N)c2cc(cnc2Nc3cc(c(nc3)Cl)NS(=O)(=O)C)C4CCOCC4 |
