O21
Summary
| Name: | N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide |
| Formula: | C30 H36 Cl2 N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 643.564 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-[[6-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CN1CCN(C)CC1)CN(C(Nc2c(c(OC)cc(c2Cl)OC)Cl)=O)c3ncnc(c3)Nc4ccccc4NC(=O)\C=C |
| InChI | InChI | 1.03 | InChI=1S/C30H36Cl2N8O4/c1-5-26(41)36-21-10-7-6-9-20(21)35-24-18-25(34-19-33-24)40(12-8-11-39-15-13-38(2)14-16-39)30(42)37-29-27(31)22(43-3)17-23(44-4)28(29)32/h5-7,9-10,17-19H,1,8,11-16H2,2-4H3,(H,36,41)(H,37,42)(H,33,34,35) |
| InChIKey | InChI | 1.03 | QBUHMHIIROCODG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(OC)c(Cl)c(NC(=O)N(CCCN2CCN(C)CC2)c3cc(Nc4ccccc4NC(=O)C=C)ncn3)c1Cl |
| SMILES | CACTVS | 3.385 | COc1cc(OC)c(Cl)c(NC(=O)N(CCCN2CCN(C)CC2)c3cc(Nc4ccccc4NC(=O)C=C)ncn3)c1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)CCCN(c2cc(ncn2)Nc3ccccc3NC(=O)C=C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)CCCN(c2cc(ncn2)Nc3ccccc3NC(=O)C=C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl |
