WCV
概要
| 表記: | cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone |
| 組成式: | C20 H21 N5 O |
| 電荷: | 0 |
| 化学式量: | 347.414 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 | cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone |
| OpenEye OEToolkits | 2.0.7 | cyclopropyl-[7-[[2-(prop-2-ynylamino)pyrimidin-4-yl]amino]-3,4-dihydro-2~{H}-quinolin-1-yl]methanone |
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 | c1nc(NCC#C)nc(c1)Nc2cc3c(cc2)CCCN3C(C4CC4)=O |
| InChI | InChI | 1.03 | InChI=1S/C20H21N5O/c1-2-10-21-20-22-11-9-18(24-20)23-16-8-7-14-4-3-12-25(17(14)13-16)19(26)15-5-6-15/h1,7-9,11,13,15H,3-6,10,12H2,(H2,21,22,23,24) |
| InChIKey | InChI | 1.03 | TYUMRZZIYHHWOL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(C1CC1)N2CCCc3ccc(Nc4ccnc(NCC#C)n4)cc23 |
| SMILES | CACTVS | 3.385 | O=C(C1CC1)N2CCCc3ccc(Nc4ccnc(NCC#C)n4)cc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C#CCNc1nccc(n1)Nc2ccc3c(c2)N(CCC3)C(=O)C4CC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C#CCNc1nccc(n1)Nc2ccc3c(c2)N(CCC3)C(=O)C4CC4 |
