6YN
概要
| 表記: | ~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-amine |
| 組成式: | C22 H21 F2 N7 |
| 電荷: | 0 |
| 化学式量: | 421.446 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 | 2.0.5 | ~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-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 |
| InChI | InChI | 1.03 | InChI=1S/C22H21F2N7/c23-16-4-1-5-17(24)21(16)18-7-6-15-11-27-22(31(15)29-18)28-19-12-26-9-8-20(19)30-10-2-3-14(25)13-30/h1,4-9,11-12,14H,2-3,10,13,25H2,(H,27,28)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | MLPJIYXHHVPOPK-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1CCCN(C1)c2ccncc2Nc3ncc4ccc(nn34)c5c(F)cccc5F |
| SMILES | CACTVS | 3.385 | N[CH]1CCCN(C1)c2ccncc2Nc3ncc4ccc(nn34)c5c(F)cccc5F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1cc(c(c(c1)F)c2ccc3cnc(n3n2)Nc4cnccc4N5CCC[C@@H](C5)N)F |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1cc(c(c(c1)F)c2ccc3cnc(n3n2)Nc4cnccc4N5CCCC(C5)N)F |
