LI8
概要
| 表記: | N-(3-{[5-BROMO-2-({3-[(PYRROLIDIN-1-YLCARBONYL)AMINO]PHENYL}AMINO)PYRIMIDIN-4-YL]AMINO}PROPYL)-2,2-DIMETHYLMALONAMIDE |
| 組成式: | C23 H31 Br N8 O3 |
| 電荷: | 0 |
| 化学式量: | 547.448 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}amino)pyrimidin-4-yl]amino}propyl)-2,2-dimethylpropanediamide |
| OpenEye OEToolkits | 1.5.0 | N'-[3-[[5-bromo-2-[[3-(pyrrolidin-1-ylcarbonylamino)phenyl]amino]pyrimidin-4-yl]amino]propyl]-2,2-dimethyl-propanediamide |
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 | 10.04 | O=C(Nc2cccc(Nc1nc(NCCCNC(=O)C(C(=O)N)(C)C)c(Br)cn1)c2)N3CCCC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br |
| SMILES | CACTVS | 3.341 | CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C(=O)N)C(=O)NCCCNc1c(cnc(n1)Nc2cccc(c2)NC(=O)N3CCCC3)Br |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C(=O)N)C(=O)NCCCNc1c(cnc(n1)Nc2cccc(c2)NC(=O)N3CCCC3)Br |
| InChI | InChI | 1.03 | InChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31) |
| InChIKey | InChI | 1.03 | ZNSULAZTNWFKEW-UHFFFAOYSA-N |
