T6E

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

Created: 2012-05-03
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count0
Bond Count47
Aromatic Bond Count22
2D diagram of T6E
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Chemical Component Summary

Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
Systematic Name (OpenEye OEToolkits)1-[4-(4-azanylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoranyl-5-(trifluoromethyl)phenyl]urea
FormulaC20 H13 F4 N5 O S
Molecular Weight447.409
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)c1cc(c(F)cc1)NC(=O)Nc4ccc(c2c3c(ncnc3sc2)N)cc4
SMILESCACTVS3.385Nc1ncnc2scc(c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)c12
SMILESOpenEye OEToolkits1.9.2c1cc(ccc1c2csc3c2c(ncn3)N)NC(=O)Nc4cc(ccc4F)C(F)(F)F
Canonical SMILESCACTVS3.385 Nc1ncnc2scc(c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)c12
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc(ccc1c2csc3c2c(ncn3)N)NC(=O)Nc4cc(ccc4F)C(F)(F)F
InChIInChI1.03 InChI=1S/C20H13F4N5OS/c21-14-6-3-11(20(22,23)24)7-15(14)29-19(30)28-12-4-1-10(2-5-12)13-8-31-18-16(13)17(25)26-9-27-18/h1-9H,(H2,25,26,27)(H2,28,29,30)
InChIKeyInChI1.03 PTVPBWWDGZSEAF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1998585
PubChem 9868229
ChEMBL CHEMBL1998585