N51
Summary
| Name: | 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}-N-(3-{[6-(1H-indol-3-yl)pyrimidin-4-yl]amino}phenyl)benzamide |
| Formula: | C31 H29 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 531.608 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}-N-(3-{[6-(1H-indol-3-yl)pyrimidin-4-yl]amino}phenyl)benzamide |
| OpenEye OEToolkits | 2.0.7 | 4-[[(~{E})-4-(dimethylamino)but-2-enoyl]amino]-~{N}-[3-[[6-(1~{H}-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C([C@H]=CCN(C)C)=O)c1ccc(cc1)C(=O)Nc5cc(Nc2cc(ncn2)c4cnc3c4cccc3)ccc5 |
| InChI | InChI | 1.03 | InChI=1S/C31H29N7O2/c1-38(2)16-6-11-30(39)36-22-14-12-21(13-15-22)31(40)37-24-8-5-7-23(17-24)35-29-18-28(33-20-34-29)26-19-32-27-10-4-3-9-25(26)27/h3-15,17-20,32H,16H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)/b11-6+ |
| InChIKey | InChI | 1.03 | MJJJRRMQCUUKEO-IZZDOVSWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3cc(ncn3)c4c[nH]c5ccccc45)c2 |
| SMILES | CACTVS | 3.385 | CN(C)CC=CC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3cc(ncn3)c4c[nH]c5ccccc45)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)C/C=C/C(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3cc(ncn3)c4c[nH]c5c4cccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CC=CC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3cc(ncn3)c4c[nH]c5c4cccc5 |
