GUI
Summary
| Name: | 5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRIMIDINE-2,4-DIAMINE |
| Synonyms: | 4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENYL}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN-4-YL]-1-METHYLPIPERAZIN-1-IUM |
| Formula: | C30 H40 Cl N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 614.202 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-chloro-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N~4~-{2-[(1-methylethyl)sulfonyl]phenyl}pyrimidine-2,4-diamine |
| OpenEye OEToolkits | 1.6.1 | 5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3ccc(cc3OC)N5CCC(N4CCN(CC4)C)CC5)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.352 | COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5 |
| SMILES | CACTVS | 3.352 | COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC(C)S(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC(C)S(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl |
| InChI | InChI | 1.03 | InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35) |
| InChIKey | InChI | 1.03 | QQWUGDVOUVUTOY-UHFFFAOYSA-N |
