UY0
Summary
| Name: | N-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide |
| Formula: | C27 H35 Cl N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 559.123 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-chloranyl-5-[[5-methyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(OCCN2CCCC2)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C27H35ClN6O3S/c1-19-18-29-26(31-20-7-10-22(11-8-20)37-16-15-34-13-5-6-14-34)32-25(19)30-21-9-12-23(28)24(17-21)33-38(35,36)27(2,3)4/h7-12,17-18,33H,5-6,13-16H2,1-4H3,(H2,29,30,31,32) |
| InChIKey | InChI | 1.06 | NXXALGDHLYKANS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4 |
| SMILES | CACTVS | 3.385 | Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(cc3)OCCN4CCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(cc3)OCCN4CCCC4 |
