E63
概要
| 表記: | 6-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-(phenylamino)pyrimidin-2-yl}amino)-1,2-dihydro-3H-indazol-3-one |
| 組成式: | C23 H21 N9 O |
| 電荷: | 0 |
| 化学式量: | 439.473 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 | 6-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-(phenylamino)pyrimidin-2-yl}amino)-1,2-dihydro-3H-indazol-3-one |
| OpenEye OEToolkits | 1.7.6 | 6-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-phenylazanyl-pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-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 |
| SMILES | ACDLabs | 12.01 | O=C2c1ccc(cc1NN2)Nc6nc(Nc3cc(nn3)C4CC4)c(Nc5ccccc5)cn6 |
| InChI | InChI | 1.03 | InChI=1S/C23H21N9O/c33-22-16-9-8-15(10-18(16)30-32-22)26-23-24-12-19(25-14-4-2-1-3-5-14)21(28-23)27-20-11-17(29-31-20)13-6-7-13/h1-5,8-13,25H,6-7H2,(H2,30,32,33)(H3,24,26,27,28,29,31) |
| InChIKey | InChI | 1.03 | IDHDCLHNVFXALQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O=C1NNc2cc(Nc3ncc(Nc4ccccc4)c(Nc5[nH]nc(c5)C6CC6)n3)ccc12 |
| SMILES | CACTVS | 3.370 | O=C1NNc2cc(Nc3ncc(Nc4ccccc4)c(Nc5[nH]nc(c5)C6CC6)n3)ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)Nc2cnc(nc2Nc3cc(n[nH]3)C4CC4)Nc5ccc6c(c5)NNC6=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)Nc2cnc(nc2Nc3cc(n[nH]3)C4CC4)Nc5ccc6c(c5)NNC6=O |
