WF7
Summary
| Name: | N-{4-[(E)-2-{4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}ethenyl]phenyl}prop-2-enamide |
| Formula: | C24 H28 N8 O |
| Formal charge: | 0 |
| Formula weight: | 444.532 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{4-[(E)-2-{4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}ethenyl]phenyl}prop-2-enamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[(~{E})-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1~{H}-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n4c(C)cc(Nc3cc(N1CCN(C)CC1)nc([C@H]=[C@H]c2ccc(cc2)NC(=O)/C=C)n3)n4 |
| InChI | InChI | 1.03 | InChI=1S/C24H28N8O/c1-4-24(33)25-19-8-5-18(6-9-19)7-10-20-26-21(27-22-15-17(2)29-30-22)16-23(28-20)32-13-11-31(3)12-14-32/h4-10,15-16H,1,11-14H2,2-3H3,(H,25,33)(H2,26,27,28,29,30)/b10-7+ |
| InChIKey | InChI | 1.03 | YSDWTPVGKQWXNG-JXMROGBWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(\C=C\c4ccc(NC(=O)C=C)cc4)n2 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(C=Cc4ccc(NC(=O)C=C)cc4)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(n[nH]1)Nc2cc(nc(n2)/C=C/c3ccc(cc3)NC(=O)C=C)N4CCN(CC4)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(n[nH]1)Nc2cc(nc(n2)C=Cc3ccc(cc3)NC(=O)C=C)N4CCN(CC4)C |
