R85
Summary
| Name: | 5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine |
| Formula: | C30 H38 Cl N8 O2 P |
| Formal charge: | 0 |
| Formula weight: | 609.102 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H38ClN8O2P/c1-37(2)21-11-13-39(14-12-21)26-16-27(41-4)25(15-22(26)20-17-33-38(3)19-20)35-30-32-18-23(31)29(36-30)34-24-9-7-8-10-28(24)42(5,6)40/h7-10,15-19,21H,11-14H2,1-6H3,(H2,32,34,35,36) |
| InChIKey | InChI | 1.03 | VRANZECSVKDQPO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(N2CCC(CC2)N(C)C)c(cc1Nc3ncc(Cl)c(Nc4ccccc4[P](C)(C)=O)n3)c5cnn(C)c5 |
| SMILES | CACTVS | 3.385 | COc1cc(N2CCC(CC2)N(C)C)c(cc1Nc3ncc(Cl)c(Nc4ccccc4[P](C)(C)=O)n3)c5cnn(C)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)c2cc(c(cc2N3CCC(CC3)N(C)C)OC)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)c2cc(c(cc2N3CCC(CC3)N(C)C)OC)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl |
