59Q
Summary
| Name: | 4-{4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine |
| Synonyms: | MI-319 |
| Formula: | C15 H13 F5 N6 S2 |
| Formal charge: | 0 |
| Formula weight: | 436.426 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine |
| OpenEye OEToolkits | 1.9.2 | 4-[4-[5-[bis(fluoranyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)F |
| InChI | InChI | 1.03 | InChI=1S/C15H13F5N6S2/c16-10(17)13-23-24-14(28-13)26-3-1-25(2-4-26)11-9-5-8(6-15(18,19)20)27-12(9)22-7-21-11/h5,7,10H,1-4,6H2 |
| InChIKey | InChI | 1.03 | BWDQNSFITDYIRC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)c1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34 |
| SMILES | CACTVS | 3.385 | FC(F)c1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)F)CC(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)F)CC(F)(F)F |
