L8M
概要
| 表記: | N-(5-tert-butyl-1H-pyrazol-3-yl)-8-fluoro-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine |
| 組成式: | C20 H26 F N7 |
| 電荷: | 0 |
| 化学式量: | 383.466 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 | N-(5-tert-butyl-1H-pyrazol-3-yl)-8-fluoro-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-8-fluoranyl-2-[(2~{R})-2-methylpiperazin-1-yl]quinazolin-4-amine |
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 | c34c(c(Nc1cc(C(C)(C)C)nn1)nc(N2C(C)CNCC2)n3)cccc4F |
| InChI | InChI | 1.03 | InChI=1S/C20H26FN7/c1-12-11-22-8-9-28(12)19-24-17-13(6-5-7-14(17)21)18(25-19)23-16-10-15(26-27-16)20(2,3)4/h5-7,10,12,22H,8-9,11H2,1-4H3,(H2,23,24,25,26,27)/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | DXXCCODWEPMLLB-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CNCCN1c2nc(Nc3cc([nH]n3)C(C)(C)C)c4cccc(F)c4n2 |
| SMILES | CACTVS | 3.385 | C[CH]1CNCCN1c2nc(Nc3cc([nH]n3)C(C)(C)C)c4cccc(F)c4n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CNCCN1c2nc3c(cccc3F)c(n2)Nc4cc([nH]n4)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CNCCN1c2nc3c(cccc3F)c(n2)Nc4cc([nH]n4)C(C)(C)C |
