FI3
Summary
| Name: | N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide |
| Formula: | C34 H38 Cl2 N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 693.623 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide |
| OpenEye OEToolkits | 1.7.6 | N-[4-[[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]carbamoyl-[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1c(OC)cc(OC)c(Cl)c1NC(=O)N(c2ncnc(c2)Nc3ccc(cc3)N4CCN(C)CC4)Cc5ccc(NC(=O)CC)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C34H38Cl2N8O4/c1-5-30(45)40-24-8-6-22(7-9-24)20-44(34(46)41-33-31(35)26(47-3)18-27(48-4)32(33)36)29-19-28(37-21-38-29)39-23-10-12-25(13-11-23)43-16-14-42(2)15-17-43/h6-13,18-19,21H,5,14-17,20H2,1-4H3,(H,40,45)(H,41,46)(H,37,38,39) |
| InChIKey | InChI | 1.03 | JQGSJUDIVJFQRL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)cc1 |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(=O)Nc1ccc(cc1)CN(c2cc(ncn2)Nc3ccc(cc3)N4CCN(CC4)C)C(=O)Nc5c(c(cc(c5Cl)OC)OC)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(=O)Nc1ccc(cc1)CN(c2cc(ncn2)Nc3ccc(cc3)N4CCN(CC4)C)C(=O)Nc5c(c(cc(c5Cl)OC)OC)Cl |
