AAV

N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxo-quinazolin-3-yl]benzamide

Created: 2011-12-01
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count61
Aromatic Bond Count17
2D diagram of AAV
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Chemical Component Summary

NameN-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxo-quinazolin-3-yl]benzamide
Systematic Name (OpenEye OEToolkits)4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]-N-(1,2-oxazol-3-yl)benzamide
FormulaC24 H24 N6 O3
Molecular Weight444.486
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(c4ccc(c(N3C=Nc2ccc(N1CCN(C)CC1)cc2C3=O)c4)C)Nc5nocc5
SMILESCACTVS3.385CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)Nc5ccon5
SMILESOpenEye OEToolkits1.9.2Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(=O)Nc5ccon5
Canonical SMILESCACTVS3.385 CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)Nc5ccon5
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)C(=O)Nc5ccon5
InChIInChI1.03 InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)26-22-7-12-33-27-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,26,27,31)
InChIKeyInChI1.03 SWLHHASUIJPBPZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2031461
PubChem 11554076
ChEMBL CHEMBL2031461