XBJ
Summary
| Name: | 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL |
| Formula: | C23 H27 F N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 442.483 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-fluoro-2-(4-{[(3S,4R)-4-(1-hydroxy-1-methylethyl)pyrrolidin-3-yl]amino}-6,7-dimethoxyquinazolin-2-yl)phenol |
| OpenEye OEToolkits | 1.6.1 | 4-fluoro-2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]-6,7-dimethoxy-quinazolin-2-yl]phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc4cc(c2nc(NC1C(CNC1)C(O)(C)C)c3cc(OC)c(OC)cc3n2)c(O)cc4 |
| SMILES_CANONICAL | CACTVS | 3.352 | COc1cc2nc(nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC)c4cc(F)ccc4O |
| SMILES | CACTVS | 3.352 | COc1cc2nc(nc(N[CH]3CNC[CH]3C(C)(C)O)c2cc1OC)c4cc(F)ccc4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC(C)([C@@H]1CNC[C@H]1Nc2c3cc(c(cc3nc(n2)c4cc(ccc4O)F)OC)OC)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC(C)(C1CNCC1Nc2c3cc(c(cc3nc(n2)c4cc(ccc4O)F)OC)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C23H27FN4O4/c1-23(2,30)15-10-25-11-17(15)27-21-13-8-19(31-3)20(32-4)9-16(13)26-22(28-21)14-7-12(24)5-6-18(14)29/h5-9,15,17,25,29-30H,10-11H2,1-4H3,(H,26,27,28)/t15-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | HZASIAXCPXTISQ-NVXWUHKLSA-N |
