LB4

6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide

Created:2019-02-15
Last modified:  2019-07-31

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count0
Bond Count67
Aromatic Bond Count24
2D diagram of LB4

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Chemical Component Summary

Name6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)6-[(5-fluoranyl-4-methyl-pyridin-2-yl)amino]-4-[[2-methoxy-3-(pyridin-2-ylmethylcarbamoyl)phenyl]amino]-~{N}-methyl-pyridine-3-carboxamide
FormulaC27 H26 F N7 O3
Molecular Weight515.539
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4c(Nc1ncc(C(NC)=O)c(c1)Nc2cccc(c2OC)C(NCc3ccccn3)=O)ncc(c4C)F
SMILESCACTVS3.385CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc3cccc(C(=O)NCc4ccccn4)c3OC
SMILESOpenEye OEToolkits2.0.7Cc1cc(ncc1F)Nc2cc(c(cn2)C(=O)NC)Nc3cccc(c3OC)C(=O)NCc4ccccn4
Canonical SMILESCACTVS3.385 CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc3cccc(C(=O)NCc4ccccn4)c3OC
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(ncc1F)Nc2cc(c(cn2)C(=O)NC)Nc3cccc(c3OC)C(=O)NCc4ccccn4
InChIInChI1.03 InChI=1S/C27H26FN7O3/c1-16-11-23(32-15-20(16)28)35-24-12-22(19(14-31-24)26(36)29-2)34-21-9-6-8-18(25(21)38-3)27(37)33-13-17-7-4-5-10-30-17/h4-12,14-15H,13H2,1-3H3,(H,29,36)(H,33,37)(H2,31,32,34,35)
InChIKeyInChI1.03 OXIRLLVPYPWPEK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 138756256