7IX
概要
| 表記: | (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol |
| 組成式: | C27 H29 F3 N6 O3 S |
| 電荷: | 0 |
| 化学式量: | 574.618 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 | (1~{R},2~{S},4~{R})-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol |
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/C27H29F3N6O3S/c1-36(24-19-10-18(12-27(28,29)30)40-26(19)33-14-32-24)21-8-17(9-22(21)37)31-13-15-4-6-16(7-5-15)20-11-23(38-2)25(39-3)35-34-20/h4-7,10-11,14,17,21-22,31,37H,8-9,12-13H2,1-3H3/t17-,21+,22-/m1/s1 |
| InChIKey | InChI | 1.03 | FFHYBSANKGPTCW-VOQZNFBZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(nnc1OC)c2ccc(CN[C@H]3C[C@@H](O)[C@H](C3)N(C)c4ncnc5sc(CC(F)(F)F)cc45)cc2 |
| SMILES | CACTVS | 3.385 | COc1cc(nnc1OC)c2ccc(CN[CH]3C[CH](O)[CH](C3)N(C)c4ncnc5sc(CC(F)(F)F)cc45)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(c1c2cc(sc2ncn1)CC(F)(F)F)[C@H]3C[C@H](C[C@H]3O)NCc4ccc(cc4)c5cc(c(nn5)OC)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1c2cc(sc2ncn1)CC(F)(F)F)C3CC(CC3O)NCc4ccc(cc4)c5cc(c(nn5)OC)OC |
