U0K
概要
| 表記: | 4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 別名: | 4-azanyl-7-methyl-2-[[5-methyl-1-[(3~{R})-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 組成式: | C21 H27 N9 O |
| 電荷: | 0 |
| 化学式量: | 421.499 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 | 2.0.7 | 4-azanyl-7-methyl-2-[[5-methyl-1-[(3~{R})-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
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/C21H27N9O/c1-12-5-4-7-29(12)20-15(9-22)17-18(23)26-21(27-19(17)28(20)3)25-16-10-24-30(13(16)2)14-6-8-31-11-14/h10,12,14H,4-8,11H2,1-3H3,(H3,23,25,26,27)/t12-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | QSDVZPULRUJSBC-TZMCWYRMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn([C@@H]5CCOC5)c4C)nc(N)c3c2C#N |
| SMILES | CACTVS | 3.385 | C[CH]1CCCN1c2n(C)c3nc(Nc4cnn([CH]5CCOC5)c4C)nc(N)c3c2C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cnn1[C@@H]2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCC[C@H]5C)C#N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cnn1C2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCCC5C)C#N)N |
