0F0
Summary
| Name: | 3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide |
| Formula: | C28 H29 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 495.576 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide |
| OpenEye OEToolkits | 1.7.6 | 3-[4-(dimethylamino)butanoylamino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nc(ccn3)c4cccnc4)CCCN(C)C |
| InChI | InChI | 1.03 | InChI=1S/C28H29N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-4,6-8,10-16,18-19H,5,9,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34) |
| InChIKey | InChI | 1.03 | QHAGMZSIDYTUPB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3nccc(n3)c4cccnc4)cc2 |
| SMILES | CACTVS | 3.370 | CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3nccc(n3)c4cccnc4)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nccc(n3)c4cccnc4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nccc(n3)c4cccnc4 |
