AM5
Summary
| Name: | 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide |
| Formula: | C31 H30 F3 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 589.611 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide |
| OpenEye OEToolkits | 1.5.0 | 4-methyl-N'-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-5-yl]-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)c1cccc(c1)NC(=O)c2cc(c(cc2)C)C(=O)Nc3cnc(nc3)Nc4ccc(cc4)N5CCN(C)CC5 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN1CCN(CC1)c2ccc(Nc3ncc(NC(=O)c4cc(ccc4C)C(=O)Nc5cccc(c5)C(F)(F)F)cn3)cc2 |
| SMILES | CACTVS | 3.341 | CN1CCN(CC1)c2ccc(Nc3ncc(NC(=O)c4cc(ccc4C)C(=O)Nc5cccc(c5)C(F)(F)F)cn3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1C(=O)Nc2cnc(nc2)Nc3ccc(cc3)N4CCN(CC4)C)C(=O)Nc5cccc(c5)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1C(=O)Nc2cnc(nc2)Nc3ccc(cc3)N4CCN(CC4)C)C(=O)Nc5cccc(c5)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C31H30F3N7O2/c1-20-6-7-21(28(42)37-24-5-3-4-22(17-24)31(32,33)34)16-27(20)29(43)38-25-18-35-30(36-19-25)39-23-8-10-26(11-9-23)41-14-12-40(2)13-15-41/h3-11,16-19H,12-15H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39) |
| InChIKey | InChI | 1.03 | JZLAJYOZJKREKH-UHFFFAOYSA-N |
