MR9

4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2-YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE

Created: 2007-03-13
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count0
Bond Count72
Aromatic Bond Count25
2D diagram of MR9
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Chemical Component Summary

Name4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2-YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
Systematic Name (OpenEye OEToolkits)4-methyl-3-[3-(2-methylaminopyrimidin-4-yl)pyridin-2-yl]oxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
FormulaC29 H27 F3 N6 O3
Molecular Weight564.558
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04FC(F)(F)c2cc(c(N1CCOCC1)cc2)NC(=O)c5ccc(c(Oc4ncccc4c3nc(ncc3)NC)c5)C
SMILESCACTVS3.341CNc1nccc(n1)c2cccnc2Oc3cc(ccc3C)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1Oc2c(cccn2)c3ccnc(n3)NC)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F
Canonical SMILESCACTVS3.341 CNc1nccc(n1)c2cccnc2Oc3cc(ccc3C)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1ccc(cc1Oc2c(cccn2)c3ccnc(n3)NC)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F
InChIInChI1.03 InChI=1S/C29H27F3N6O3/c1-18-5-6-19(16-25(18)41-27-21(4-3-10-34-27)22-9-11-35-28(33-2)37-22)26(39)36-23-17-20(29(30,31)32)7-8-24(23)38-12-14-40-15-13-38/h3-11,16-17H,12-15H2,1-2H3,(H,36,39)(H,33,35,37)
InChIKeyInChI1.03 HHKWHHAJTWLRKG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL219158
PubChem 16040290
ChEMBL CHEMBL219158