0F0

3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide

Created:2011-12-28
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count0
Bond Count69
Aromatic Bond Count24
2D diagram of 0F0

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Chemical Component Summary

Name3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
Systematic Name (OpenEye OEToolkits)3-[4-(dimethylamino)butanoylamino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
FormulaC28 H29 N7 O2
Molecular Weight495.576
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nc(ccn3)c4cccnc4)CCCN(C)C
SMILESCACTVS3.370CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3nccc(n3)c4cccnc4)cc2
SMILESOpenEye OEToolkits1.7.6CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nccc(n3)c4cccnc4
Canonical SMILESCACTVS3.370 CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3nccc(n3)c4cccnc4)cc2
Canonical SMILESOpenEye OEToolkits1.7.6 CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nccc(n3)c4cccnc4
InChIInChI1.03 InChI=1S/C28H29N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-4,6-8,10-16,18-19H,5,9,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)
InChIKeyInChI1.03 QHAGMZSIDYTUPB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 72200709