C88
概要
| 表記: | 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| 組成式: | C19 H24 N6 O |
| 電荷: | 0 |
| 化学式量: | 352.433 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 | 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 1.7.6 | 3-(4-methoxy-3-methyl-phenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine |
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 | n1c(c2c(nc1)n(nc2c3ccc(OC)c(c3)C)CC4CCNCC4)N |
| InChI | InChI | 1.03 | InChI=1S/C19H24N6O/c1-12-9-14(3-4-15(12)26-2)17-16-18(20)22-11-23-19(16)25(24-17)10-13-5-7-21-8-6-13/h3-4,9,11,13,21H,5-8,10H2,1-2H3,(H2,20,22,23) |
| InChIKey | InChI | 1.03 | MQULVMDBNSSIMR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(cc1C)c2nn(CC3CCNCC3)c4ncnc(N)c24 |
| SMILES | CACTVS | 3.370 | COc1ccc(cc1C)c2nn(CC3CCNCC3)c4ncnc(N)c24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(ccc1OC)c2c3c(ncnc3n(n2)CC4CCNCC4)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(ccc1OC)c2c3c(ncnc3n(n2)CC4CCNCC4)N |
