NHJ

4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide

Created:2012-01-25
Last modified:  2012-01-25

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count0
Bond Count43
Aromatic Bond Count18
2D diagram of NHJ

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Chemical Component Summary

Name4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide
Systematic Name (OpenEye OEToolkits)4-[[4-[[3-(trifluoromethyl)phenyl]amino]pyrimidin-2-yl]amino]benzamide
FormulaC18 H14 F3 N5 O
Molecular Weight373.332
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cc(ccc1)Nc2nc(ncc2)Nc3ccc(C(=O)N)cc3
SMILESCACTVS3.370NC(=O)c1ccc(Nc2nccc(Nc3cccc(c3)C(F)(F)F)n2)cc1
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)N)C(F)(F)F
Canonical SMILESCACTVS3.370 NC(=O)c1ccc(Nc2nccc(Nc3cccc(c3)C(F)(F)F)n2)cc1
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(cc(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)N)C(F)(F)F
InChIInChI1.03 InChI=1S/C18H14F3N5O/c19-18(20,21)12-2-1-3-14(10-12)24-15-8-9-23-17(26-15)25-13-6-4-11(5-7-13)16(22)27/h1-10H,(H2,22,27)(H2,23,24,25,26)
InChIKeyInChI1.03 WTPGNNPEEJSILJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 60138155
ChEMBL CHEMBL3899351