KLY
概要
| 表記: | 6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine |
| 組成式: | C18 H20 F N3 |
| 電荷: | 0 |
| 化学式量: | 297.37 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 | 6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine |
| OpenEye OEToolkits | 2.0.6 | 6-[2-[3-fluoranyl-5-[3-(methylamino)prop-1-ynyl]phenyl]ethyl]-4-methyl-pyridin-2-amine |
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 | c2(cc(CCc1cc(C)cc(N)n1)cc(c2)F)C#CCNC |
| InChI | InChI | 1.03 | InChI=1S/C18H20FN3/c1-13-8-17(22-18(20)9-13)6-5-15-10-14(4-3-7-21-2)11-16(19)12-15/h8-12,21H,5-7H2,1-2H3,(H2,20,22) |
| InChIKey | InChI | 1.03 | YNFSNSWWKPMRND-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1 |
| SMILES | CACTVS | 3.385 | CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC |
