PV5
概要
| 表記: | 5-fluoranyl-4-[[[8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile |
| 組成式: | C21 H16 F N7 O |
| 電荷: | 0 |
| 化学式量: | 401.396 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 | 5-fluoranyl-4-[[[8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile |
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/C21H16FN7O/c1-12-14(3-2-5-24-12)17-10-26-21(29-11-27-28-20(17)29)25-9-16-15-4-6-30-19(15)13(8-23)7-18(16)22/h2-3,5,7,10-11H,4,6,9H2,1H3,(H,25,26) |
| InChIKey | InChI | 1.03 | HTLKMVIYVDETDN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncccc1c2cnc(NCc3c(F)cc(C#N)c4OCCc34)n5cnnc25 |
| SMILES | CACTVS | 3.385 | Cc1ncccc1c2cnc(NCc3c(F)cc(C#N)c4OCCc34)n5cnnc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(cc(c5c4CCO5)C#N)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(cc(c5c4CCO5)C#N)F |
