ZM4
概要
| 表記: | 3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide |
| 組成式: | C24 H25 N5 O |
| 電荷: | 0 |
| 化学式量: | 399.488 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 | 3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4-[3-[(2~{S})-4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]but-3-yn-2-yl]-4-methyl-phenyl]benzamide |
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 | CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1C)c1ccc(cc1)C(N)=O |
| InChI | InChI | 1.03 | InChI=1S/C24H25N5O/c1-4-21-19(22(25)29-24(27)28-21)12-6-15(3)20-13-18(7-5-14(20)2)16-8-10-17(11-9-16)23(26)30/h5,7-11,13,15H,4H2,1-3H3,(H2,26,30)(H4,25,27,28,29)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | YJUMTSDIAPDMCM-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2C)c3ccc(cc3)C(N)=O |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2C)c3ccc(cc3)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2C)c3ccc(cc3)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2C)c3ccc(cc3)C(=O)N |
