BII
Summary
| Name: | 2-{[5-CHLORO-2-({(1E,4R)-2-METHOXY-4-[(3R)-3-(METHYLAMINO)PYRROLIDIN-1-YL]CYCLOHEXA-2,5-DIEN-1-YLIDENE}AMINO)PYRIMIDIN-4-YL]AMINO}-N-(1-METHYLETHYL)BENZENESULFONAMIDE |
| Formula: | C25 H32 Cl N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 546.085 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-{[5-chloro-2-({(1E,4R)-2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]cyclohexa-2,5-dien-1-ylidene}amino)pyrimidin-4-yl]amino}-N-(1-methylethyl)benzenesulfonamide |
| OpenEye OEToolkits | 1.5.0 | 2-[[5-chloro-2-[[2-methoxy-4-[(3R)-3-methylaminopyrrolidin-1-yl]-1-cyclohexa-2,5-dienylidene]amino]pyrimidin-4-yl]amino]-N-propan-2-yl-benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(NC(C)C)c1ccccc1Nc2nc(ncc2Cl)/N=C3/C(OC)=CC(C=C3)N4CCC(NC)C4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN[C@@H]1CCN(C1)[C@@H]2C=CC(=Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)NC(C)C)n3)C(=C2)OC |
| SMILES | CACTVS | 3.341 | CN[CH]1CCN(C1)[CH]2C=CC(=Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)NC(C)C)n3)C(=C2)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)NS(=O)(=O)c1ccccc1Nc2c(cnc(n2)N=C3C=CC(C=C3OC)N4CC[C@H](C4)NC)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)NS(=O)(=O)c1ccccc1Nc2c(cnc(n2)N=C3C=CC(C=C3OC)N4CCC(C4)NC)Cl |
| InChI | InChI | 1.03 | InChI=1S/C25H32ClN7O3S/c1-16(2)32-37(34,35)23-8-6-5-7-21(23)29-24-19(26)14-28-25(31-24)30-20-10-9-18(13-22(20)36-4)33-12-11-17(15-33)27-3/h5-10,13-14,16-18,27,32H,11-12,15H2,1-4H3,(H,28,29,31)/b30-20+/t17-,18?/m1/s1 |
| InChIKey | InChI | 1.03 | GLVPQZCTTHRANR-ZYGFWXSESA-N |
