1AY
概要
| 表記: | (1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-diamine |
| 組成式: | C28 H29 Cl2 N5 |
| 電荷: | 0 |
| 化学式量: | 506.469 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 | (1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-diamine |
| OpenEye OEToolkits | 1.7.6 | (1R)-N'-[5-chloranyl-2-(5-chloranylpyridin-2-yl)-6-methyl-pyrimidin-4-yl]-1-phenyl-N-(4-phenylbutyl)ethane-1,2-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 |
| SMILES | ACDLabs | 12.01 | Clc4cnc(c1nc(c(Cl)c(n1)NCC(c2ccccc2)NCCCCc3ccccc3)C)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C28H29Cl2N5/c1-20-26(30)28(35-27(34-20)24-16-15-23(29)18-32-24)33-19-25(22-13-6-3-7-14-22)31-17-9-8-12-21-10-4-2-5-11-21/h2-7,10-11,13-16,18,25,31H,8-9,12,17,19H2,1H3,(H,33,34,35)/t25-/m0/s1 |
| InChIKey | InChI | 1.03 | UZZVALJVPJZKDU-VWLOTQADSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(nc(NC[C@H](NCCCCc2ccccc2)c3ccccc3)c1Cl)c4ccc(Cl)cn4 |
| SMILES | CACTVS | 3.385 | Cc1nc(nc(NC[CH](NCCCCc2ccccc2)c3ccccc3)c1Cl)c4ccc(Cl)cn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(nc(n1)c2ccc(cn2)Cl)NC[C@@H](c3ccccc3)NCCCCc4ccccc4)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(nc(n1)c2ccc(cn2)Cl)NCC(c3ccccc3)NCCCCc4ccccc4)Cl |
