MT3

2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one

Created:2008-09-15
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count0
Bond Count65
Aromatic Bond Count23
2D diagram of MT3

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Chemical Component Summary

Name2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one
Systematic Name (OpenEye OEToolkits)5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoro-phenyl]-3-methyl-2-(phenylmethyl)pyrimidin-4-one
FormulaC29 H24 F N3 O4
Molecular Weight497.517
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc5c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(C3=CN=C(N(C3=O)C)Cc4ccccc4)c5
SMILESCACTVS3.341COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)c2cc1OC
SMILESOpenEye OEToolkits1.5.0CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OC)Cc5ccccc5
Canonical SMILESCACTVS3.341 COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)c2cc1OC
Canonical SMILESOpenEye OEToolkits1.5.0 CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OC)Cc5ccccc5
InChIInChI1.03 InChI=1S/C29H24FN3O4/c1-33-28(13-18-7-5-4-6-8-18)32-17-21(29(33)34)19-9-10-25(22(30)14-19)37-24-11-12-31-23-16-27(36-3)26(35-2)15-20(23)24/h4-12,14-17H,13H2,1-3H3
InChIKeyInChI1.03 IKPJWGNTDNCFPS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL461648
PubChem 11857432
ChEMBL CHEMBL461648