59V

6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine

Created: 2015-08-27
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count0
Bond Count44
Aromatic Bond Count15
2D diagram of 59V
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Chemical Component Summary

Name6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine
SynonymsMI-352
Systematic Name (OpenEye OEToolkits)4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidine
FormulaC15 H12 F6 N6 S2
Molecular Weight454.416
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)(F)F
SMILESCACTVS3.385FC(F)(F)Cc1sc2ncnc(N3CCN(CC3)c4sc(nn4)C(F)(F)F)c2c1
SMILESOpenEye OEToolkits1.9.2c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)(F)F)CC(F)(F)F
Canonical SMILESCACTVS3.385 FC(F)(F)Cc1sc2ncnc(N3CCN(CC3)c4sc(nn4)C(F)(F)F)c2c1
Canonical SMILESOpenEye OEToolkits1.9.2 c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)(F)F)CC(F)(F)F
InChIInChI1.03 InChI=1S/C15H12F6N6S2/c16-14(17,18)6-8-5-9-10(22-7-23-11(9)28-8)26-1-3-27(4-2-26)13-25-24-12(29-13)15(19,20)21/h5,7H,1-4,6H2
InChIKeyInChI1.03 MNFNLHWFXSXVRM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3613784
PubChem 86297465
ChEMBL CHEMBL3613784