E9F
概要
| 表記: | 4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine |
| 組成式: | C20 H24 N6 O2 S |
| 電荷: | 0 |
| 化学式量: | 412.509 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 | 4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine |
| OpenEye OEToolkits | 2.0.7 | azanylidene-methyl-[1-[2-[(3~{R})-3-methylmorpholin-4-yl]-6-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidanylidene-$l^{6}-sulfane |
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 | CS(=N)(=O)C1(CC1)c1nc(nc(c1)c1ccnc2[NH]ccc21)N1CCOCC1C |
| InChI | InChI | 1.03 | InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)19-24-16(14-3-7-22-18-15(14)4-8-23-18)11-17(25-19)20(5-6-20)29(2,21)27/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1 |
| InChIKey | InChI | 1.03 | NQNZWWHMAAZKNQ-JYCIKRDWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1COCCN1c2nc(cc(n2)C3(CC3)[S@](C)(=N)=O)c4ccnc5[nH]ccc45 |
| SMILES | CACTVS | 3.385 | C[CH]1COCCN1c2nc(cc(n2)C3(CC3)[S](C)(=N)=O)c4ccnc5[nH]ccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1COCCN1c2nc(cc(n2)C3(CC3)S(=N)(=O)C)c4ccnc5c4cc[nH]5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1COCCN1c2nc(cc(n2)C3(CC3)S(=N)(=O)C)c4ccnc5c4cc[nH]5 |
