UZH
概要
| 表記: | 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one |
| 組成式: | C27 H38 F N7 O |
| 電荷: | 0 |
| 化学式量: | 495.635 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-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-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 |
| InChI | InChI | 1.03 | InChI=1S/C27H38FN7O/c1-26(2)6-10-33(11-7-26)16-20-4-5-21(14-22(20)28)35-17-25(36)32-27(18-35)8-12-34(13-9-27)24-15-23(29-3)30-19-31-24/h4-5,14-15,19H,6-13,16-18H2,1-3H3,(H,32,36)(H,29,30,31) |
| InChIKey | InChI | 1.03 | IYZMNTMLBDUPPA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)c(F)c4 |
| SMILES | CACTVS | 3.385 | CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)c(F)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)Cc2ccc(cc2F)N3CC(=O)NC4(C3)CCN(CC4)c5cc(ncn5)NC)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)Cc2ccc(cc2F)N3CC(=O)NC4(C3)CCN(CC4)c5cc(ncn5)NC)C |
