3FQ
Summary
| Name: | (2S)-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 H25 F4 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 483.459 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4S)-6-[(4-{[(2S)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]-4-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}-1,4-dihydropyrimidin-4-ol |
| OpenEye OEToolkits | 1.5.0 | 6-[[4-[(2S)-3-dimethylamino-2-hydroxy-propoxy]phenyl]amino]-4-[[2-fluoro-5-(trifluoromethyl)phenyl]amino]-1H-pyrimidin-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)c1cc(c(F)cc1)NC3(O)N=CNC(Nc2ccc(OCC(O)CN(C)C)cc2)=C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C)C[C@H](O)COc1ccc(NC2=C[C@](O)(Nc3cc(ccc3F)C(F)(F)F)N=CN2)cc1 |
| SMILES | CACTVS | 3.341 | CN(C)C[CH](O)COc1ccc(NC2=C[C](O)(Nc3cc(ccc3F)C(F)(F)F)N=CN2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)C[C@@H](COc1ccc(cc1)NC2=CC(N=CN2)(Nc3cc(ccc3F)C(F)(F)F)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)CC(COc1ccc(cc1)NC2=CC(N=CN2)(Nc3cc(ccc3F)C(F)(F)F)O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H25F4N5O3/c1-31(2)11-16(32)12-34-17-6-4-15(5-7-17)29-20-10-21(33,28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,29-30,32-33H,11-12H2,1-2H3,(H,27,28)/t16-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | NCMGCAICQSAQFF-HRAATJIYSA-N |
