LJF

N-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide

Created:2010-08-02
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count63
Aromatic Bond Count31
2D diagram of LJF

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Chemical Component Summary

NameN-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide
Systematic Name (OpenEye OEToolkits)N-[4-[3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl]oxyphenyl]-2-phenylazanyl-benzamide
FormulaC29 H21 F N6 O2
Molecular Weight504.514
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c2ccccc2Nc1ccccc1)Nc5ccc(Oc4ncccc4c3nc(/N=C)ncc3F)cc5
SMILESCACTVS3.370Fc1cnc(N=C)nc1c2cccnc2Oc3ccc(NC(=O)c4ccccc4Nc5ccccc5)cc3
SMILESOpenEye OEToolkits1.7.0C=Nc1ncc(c(n1)c2cccnc2Oc3ccc(cc3)NC(=O)c4ccccc4Nc5ccccc5)F
Canonical SMILESCACTVS3.370 Fc1cnc(N=C)nc1c2cccnc2Oc3ccc(NC(=O)c4ccccc4Nc5ccccc5)cc3
Canonical SMILESOpenEye OEToolkits1.7.0 C=Nc1ncc(c(n1)c2cccnc2Oc3ccc(cc3)NC(=O)c4ccccc4Nc5ccccc5)F
InChIInChI1.03 InChI=1S/C29H21FN6O2/c1-31-29-33-18-24(30)26(36-29)23-11-7-17-32-28(23)38-21-15-13-20(14-16-21)35-27(37)22-10-5-6-12-25(22)34-19-8-3-2-4-9-19/h2-18,34H,1H2,(H,35,37)
InChIKeyInChI1.03 VGOJUQQDRYARLG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 49867241