4LH
Summary
| Name: | N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide |
| Formula: | C26 H30 Cl N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 508.015 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide |
| OpenEye OEToolkits | 1.9.2 | N-[3-[[[5-chloranyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3(Nc1c(OC)cc(cc1)N2CCN(C)CC2)ncc(c(n3)NCc4cc(NC(/C=C)=O)ccc4)Cl |
| InChI | InChI | 1.03 | InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32) |
| InChIKey | InChI | 1.03 | UGXCBYVBIJACEK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4 |
| SMILES | CACTVS | 3.385 | COc1cc(ccc1Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)NCc4cccc(c4)NC(=O)C=C)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)NCc4cccc(c4)NC(=O)C=C)Cl |
