V5E
概要
| 表記: | 5-Bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine |
| 別名: | 5-bromanyl-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine 57593528 |
| 組成式: | C20 H24 Br N7 O |
| 電荷: | 0 |
| 化学式量: | 458.355 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-bromanyl-~{N}4-[2-(1~{H}-imidazol-5-yl)ethyl]-~{N}2-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine |
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/C20H24BrN7O/c21-18-12-24-20(27-19(18)23-5-4-17-11-22-14-25-17)26-16-3-1-2-15(10-16)13-28-6-8-29-9-7-28/h1-3,10-12,14H,4-9,13H2,(H,22,25)(H2,23,24,26,27) |
| InChIKey | InChI | 1.03 | IOYFYUOBKSQTFF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc4[nH]cnc4 |
| SMILES | CACTVS | 3.385 | Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc4[nH]cnc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Nc2ncc(c(n2)NCCc3cnc[nH]3)Br)CN4CCOCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Nc2ncc(c(n2)NCCc3cnc[nH]3)Br)CN4CCOCC4 |
