59Q

4-{4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)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 59Q
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Chemical Component Summary

Name4-{4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SynonymsMI-319
Systematic Name (OpenEye OEToolkits)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
FormulaC15 H13 F5 N6 S2
Molecular Weight436.426
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)F
SMILESCACTVS3.385FC(F)c1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
SMILESOpenEye OEToolkits1.9.2c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)F)CC(F)(F)F
Canonical SMILESCACTVS3.385 FC(F)c1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
Canonical SMILESOpenEye OEToolkits1.9.2 c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)F)CC(F)(F)F
InChIInChI1.03 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
InChIKeyInChI1.03 BWDQNSFITDYIRC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3613786
PubChem 86297462
ChEMBL CHEMBL3613786