A1H2Y
概要
| 表記: | N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-{2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}-1-methyl-1H-pyrazole-5-carboxamide |
| 別名: | ~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide |
| 組成式: | C23 H29 N7 O3 |
| 電荷: | 0 |
| 化学式量: | 451.521 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 | ~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide |
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 | 1.06 | InChI=1S/C23H29N7O3/c1-15(14-30-8-5-9-30)25-22(31)21-13-20(28-29(21)2)19-6-7-24-23(27-19)26-16-10-17(32-3)12-18(11-16)33-4/h6-7,10-13,15H,5,8-9,14H2,1-4H3,(H,25,31)(H,24,26,27)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | YLCFOHVAOBLAIK-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[C@@H](C)CN4CCC4)cc(OC)c1 |
| SMILES | CACTVS | 3.385 | COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[CH](C)CN4CCC4)cc(OC)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](CN1CCC1)NC(=O)c2cc(nn2C)c3ccnc(n3)Nc4cc(cc(c4)OC)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CN1CCC1)NC(=O)c2cc(nn2C)c3ccnc(n3)Nc4cc(cc(c4)OC)OC |
