J5U
概要
| 表記: | 2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine |
| 組成式: | C29 H37 N9 S |
| 電荷: | 0 |
| 化学式量: | 543.729 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 | 2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-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 | 1.06 | InChI=1S/C29H37N9S/c1-4-10-38(29-33-24(19-39-29)28-34-26(30)17-27(31)35-28)25-16-21(6-5-20(25)2)22-7-8-23(32-18-22)9-11-37-14-12-36(3)13-15-37/h5-8,16-19H,4,9-15H2,1-3H3,(H4,30,31,34,35) |
| InChIKey | InChI | 1.06 | YNFSLZUCOOMOSV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)nc4 |
| SMILES | CACTVS | 3.385 | CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)nc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCN(c1cc(ccc1C)c2ccc(nc2)CCN3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCN(c1cc(ccc1C)c2ccc(nc2)CCN3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N |
