AQB
Summary
| Name: | N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide |
| Formula: | C34 H40 N10 O2 |
| Formal charge: | 0 |
| Formula weight: | 620.747 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide |
| OpenEye OEToolkits | 1.7.2 | N-[4-[[4-[[2-(3-aminophenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylamino]phenyl]amino]quinazolin-6-yl]-4-(dimethylamino)butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc5cc1c(ncnc1Nc2ccc(cc2)NC(=O)Nc4cc(nn4c3cc(ccc3)N)C(C)(C)C)cc5)CCCN(C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H40N10O2/c1-34(2,3)29-20-30(44(42-29)26-9-6-8-22(35)18-26)41-33(46)40-24-13-11-23(12-14-24)39-32-27-19-25(15-16-28(27)36-21-37-32)38-31(45)10-7-17-43(4)5/h6,8-9,11-16,18-21H,7,10,17,35H2,1-5H3,(H,38,45)(H,36,37,39)(H2,40,41,46) |
| InChIKey | InChI | 1.03 | WIVSUJLYDAGUDC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4c5cccc(N)c5)C(C)(C)C)cc3)c2c1 |
| SMILES | CACTVS | 3.370 | CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4c5cccc(N)c5)C(C)(C)C)cc3)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)NC(=O)CCCN(C)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)NC(=O)CCCN(C)C |
