CJ4
概要
| 表記: | 1-(5-fluoro-2-{methyl[3-(methylamino)propyl]amino}pyrimidin-4-yl)-N-[(imidazo[1,2-a]pyridin-3-yl)methyl]azetidine-3-carboxamide |
| 組成式: | C21 H27 F N8 O |
| 電荷: | 0 |
| 化学式量: | 426.49 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 | 1-(5-fluoro-2-{methyl[3-(methylamino)propyl]amino}pyrimidin-4-yl)-N-[(imidazo[1,2-a]pyridin-3-yl)methyl]azetidine-3-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 1-[5-fluoranyl-2-[methyl-[3-(methylamino)propyl]amino]pyrimidin-4-yl]-~{N}-(imidazo[1,2-a]pyridin-3-ylmethyl)azetidine-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 |
| SMILES | ACDLabs | 12.01 | CNCCCN(C)c1nc(c(cn1)F)N4CC(C(=O)NCc2cnc3ccccn23)C4 |
| InChI | InChI | 1.03 | InChI=1S/C21H27FN8O/c1-23-7-5-8-28(2)21-26-12-17(22)19(27-21)29-13-15(14-29)20(31)25-11-16-10-24-18-6-3-4-9-30(16)18/h3-4,6,9-10,12,15,23H,5,7-8,11,13-14H2,1-2H3,(H,25,31) |
| InChIKey | InChI | 1.03 | BEIRHRPFAQSBMM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNCCCN(C)c1ncc(F)c(n1)N2CC(C2)C(=O)NCc3cnc4ccccn34 |
| SMILES | CACTVS | 3.385 | CNCCCN(C)c1ncc(F)c(n1)N2CC(C2)C(=O)NCc3cnc4ccccn34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CNCCCN(C)c1ncc(c(n1)N2CC(C2)C(=O)NCc3cnc4n3cccc4)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CNCCCN(C)c1ncc(c(n1)N2CC(C2)C(=O)NCc3cnc4n3cccc4)F |
