JAU
Summary
| Name: | 5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine |
| Formula: | C28 H36 Cl2 N7 O P |
| Formal charge: | 0 |
| Formula weight: | 588.512 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-chloranyl-~{N}2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H36Cl2N7OP/c1-35-14-16-36(17-15-35)21-10-12-37(13-11-21)25-9-8-20(18-22(25)29)32-28-31-19-23(30)27(34-28)33-24-6-4-5-7-26(24)39(2,3)38/h4-9,18-19,21H,10-17H2,1-3H3,(H2,31,32,33,34) |
| InChIKey | InChI | 1.03 | YVGYDPFKZQBIRJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)C2CCN(CC2)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4)cc3Cl |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)C2CCN(CC2)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4)cc3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)C2CCN(CC2)c3ccc(cc3Cl)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)C2CCN(CC2)c3ccc(cc3Cl)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl |
