5Q4

4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide

Created: 2015-11-09
Last modified:  2015-12-29

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count62
Aromatic Bond Count12
2D diagram of 5Q4
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Chemical Component Summary

Name4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
FormulaC24 H27 N5 O3
Molecular Weight433.503
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccccc1NC2=C(C(=O)NC=C2)C(=O)Nc3ccc(cc3)N4CCN(C)CC4
SMILESOpenEye OEToolkits2.0.4CN1CCN(CC1)c2ccc(cc2)NC(=O)C3=C(C=CNC3=O)Nc4ccccc4OC
Canonical SMILESCACTVS3.385 COc1ccccc1NC2=C(C(=O)NC=C2)C(=O)Nc3ccc(cc3)N4CCN(C)CC4
Canonical SMILESOpenEye OEToolkits2.0.4 CN1CCN(CC1)c2ccc(cc2)NC(=O)C3=C(C=CNC3=O)Nc4ccccc4OC
InChIInChI1.03 InChI=1S/C24H27N5O3/c1-28-13-15-29(16-14-28)18-9-7-17(8-10-18)26-24(31)22-20(11-12-25-23(22)30)27-19-5-3-4-6-21(19)32-2/h3-12H,13-16H2,1-2H3,(H,26,31)(H2,25,27,30)
InChIKeyInChI1.03 DWKPGVACBGLMCU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3780090
PubChem 102515538
ChEMBL CHEMBL3780090