8XB
概要
| 表記: | (6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one |
| 組成式: | C20 H25 N7 O2 |
| 電荷: | 0 |
| 化学式量: | 395.458 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.6 | (6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C20H25N7O2/c1-12-11-21-20(24-17-5-6-22-26(17)3)25-18(12)16-10-14-15(23-16)9-13(2)27(19(14)28)7-8-29-4/h5-6,10-11,13,23H,7-9H2,1-4H3,(H,21,24,25)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | PNXHDOWDWLRBSB-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCN1[C@H](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C |
| SMILES | CACTVS | 3.385 | COCCN1[CH](C)Cc2[nH]c(cc2C1=O)c3nc(Nc4ccnn4C)ncc3C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cnc(nc1c2cc3c([nH]2)C[C@H](N(C3=O)CCOC)C)Nc4ccnn4C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cnc(nc1c2cc3c([nH]2)CC(N(C3=O)CCOC)C)Nc4ccnn4C |
