A1B6E
Summary
| Name: | N-[4-(3-chloro-4-fluoroanilino)-7-{[(3S)-oxolan-3-yl]oxy}quinazolin-6-yl]cyclobutanesulfonamide |
| Formula: | C22 H22 Cl F N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 492.951 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[4-(3-chloro-4-fluoroanilino)-7-{[(3S)-oxolan-3-yl]oxy}quinazolin-6-yl]cyclobutanesulfonamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-[(3~{S})-oxolan-3-yl]oxy-quinazolin-6-yl]cyclobutanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Fc1ccc(cc1Cl)Nc1ncnc2cc(OC3CCOC3)c(cc21)NS(=O)(=O)C1CCC1 |
| InChI | InChI | 1.06 | InChI=1S/C22H22ClFN4O4S/c23-17-8-13(4-5-18(17)24)27-22-16-9-20(28-33(29,30)15-2-1-3-15)21(10-19(16)25-12-26-22)32-14-6-7-31-11-14/h4-5,8-10,12,14-15,28H,1-3,6-7,11H2,(H,25,26,27)/t14-/m0/s1 |
| InChIKey | InChI | 1.06 | LWQDQNVXJQMZKD-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(N[S](=O)(=O)C5CCC5)cc23)cc1Cl |
| SMILES | CACTVS | 3.385 | Fc1ccc(Nc2ncnc3cc(O[CH]4CCOC4)c(N[S](=O)(=O)C5CCC5)cc23)cc1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1Nc2c3cc(c(cc3ncn2)O[C@H]4CCOC4)NS(=O)(=O)C5CCC5)Cl)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC4CCOC4)NS(=O)(=O)C5CCC5)Cl)F |
