A1H4U
Summary
| Name: | 3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-~{N}-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-benzamide |
| Formula: | C27 H21 F3 N6 O |
| Formal charge: | 0 |
| Formula weight: | 502.49 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]-~{N}-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H21F3N6O/c1-17-2-4-20(10-19(17)5-3-18-14-32-26(33-15-18)35-22-6-7-22)25(37)34-23-11-21(27(28,29)30)12-24(13-23)36-9-8-31-16-36/h2,4,8-16,22H,6-7H2,1H3,(H,34,37)(H,32,33,35) |
| InChIKey | InChI | 1.06 | DHNAWOULRSDMRU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1C#Cc2cnc(NC3CC3)nc2)C(=O)Nc4cc(cc(c4)C(F)(F)F)n5ccnc5 |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1C#Cc2cnc(NC3CC3)nc2)C(=O)Nc4cc(cc(c4)C(F)(F)F)n5ccnc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C#Cc2cnc(nc2)NC3CC3)C(=O)Nc4cc(cc(c4)n5ccnc5)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C#Cc2cnc(nc2)NC3CC3)C(=O)Nc4cc(cc(c4)n5ccnc5)C(F)(F)F |
