3FP
Summary
| Name: | (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL |
| Synonyms: | 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL |
| Formula: | C22 H23 F4 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 465.444 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol |
| OpenEye OEToolkits | 1.5.0 | (2R)-1-dimethylamino-3-[4-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]amino]pyrimidin-4-yl]amino]phenoxy]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)c1cc(c(F)cc1)Nc3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C)C[C@@H](O)COc1ccc(Nc2cc(Nc3cc(ccc3F)C(F)(F)F)ncn2)cc1 |
| SMILES | CACTVS | 3.341 | CN(C)C[CH](O)COc1ccc(Nc2cc(Nc3cc(ccc3F)C(F)(F)F)ncn2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)C[C@H](COc1ccc(cc1)Nc2cc(ncn2)Nc3cc(ccc3F)C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)CC(COc1ccc(cc1)Nc2cc(ncn2)Nc3cc(ccc3F)C(F)(F)F)O |
| InChI | InChI | 1.03 | InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | OSCWQKTUILTARV-MRXNPFEDSA-N |
