5CP
概要
| 表記: | [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile |
| 組成式: | C19 H20 N8 |
| 電荷: | 0 |
| 化学式量: | 360.416 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile |
| OpenEye OEToolkits | 1.5.0 | 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylamino-pyrimidin-2-yl]amino]phenyl]ethanenitrile |
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 | 10.04 | N#CCc1ccc(cc1)Nc2nc(NC)cc(n2)Nc3nnc(c3)C4CC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CNc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc(CC#N)cc4)n1 |
| SMILES | CACTVS | 3.341 | CNc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc(CC#N)cc4)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CNc1cc(nc(n1)Nc2ccc(cc2)CC#N)Nc3cc([nH]n3)C4CC4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CNc1cc(nc(n1)Nc2ccc(cc2)CC#N)Nc3cc([nH]n3)C4CC4 |
| InChI | InChI | 1.03 | InChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27) |
| InChIKey | InChI | 1.03 | MFMSRHREFZCFSN-UHFFFAOYSA-N |
