A1AZ5
Summary
| Name: | (2E)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide |
| Formula: | C27 H45 N7 O |
| Formal charge: | 0 |
| Formula weight: | 483.693 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide |
| OpenEye OEToolkits | 2.0.7 | (~{E})-~{N}-[4-[6-(dimethylamino)hexylamino]-2-[5-(dimethylamino)pentylamino]quinazolin-6-yl]but-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(C)CCCCCCNc1nc(nc2ccc(cc21)NC(=O)\C=C\C)NCCCCCN(C)C |
| InChI | InChI | 1.06 | InChI=1S/C27H45N7O/c1-6-14-25(35)30-22-15-16-24-23(21-22)26(28-17-10-7-8-12-19-33(2)3)32-27(31-24)29-18-11-9-13-20-34(4)5/h6,14-16,21H,7-13,17-20H2,1-5H3,(H,30,35)(H2,28,29,31,32)/b14-6+ |
| InChIKey | InChI | 1.06 | XCVDIAHHCKQHFZ-MKMNVTDBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C/C=C/C(=O)Nc1ccc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2c1 |
| SMILES | CACTVS | 3.385 | CC=CC(=O)Nc1ccc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C=C/C(=O)Nc1ccc2c(c1)c(nc(n2)NCCCCCN(C)C)NCCCCCCN(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC=CC(=O)Nc1ccc2c(c1)c(nc(n2)NCCCCCN(C)C)NCCCCCCN(C)C |
