Q4A

N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine

Created:2009-01-06
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count0
Bond Count78
Aromatic Bond Count17
2D diagram of Q4A

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Chemical Component Summary

NameN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
Systematic Name (OpenEye OEToolkits)6,7-dimethoxy-2-[(4R)-4-methyl-1,4-diazepan-1-yl]-N-[1-(phenylmethyl)piperidin-4-yl]quinazolin-4-amine
FormulaC28 H38 N6 O2
Molecular Weight490.64
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O(c5cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)N4CCCN(C)CC4)cc5OC)C
SMILESCACTVS3.341COc1cc2nc(nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC)N5CCCN(C)CC5
SMILESOpenEye OEToolkits1.5.0CN1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC
Canonical SMILESCACTVS3.341 COc1cc2nc(nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC)N5CCCN(C)CC5
Canonical SMILESOpenEye OEToolkits1.5.0 C[N@@]1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC
InChIInChI1.03 InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)
InChIKeyInChI1.03 OSXFATOLZGZLSK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL569864
PubChem 25150857
ChEMBL CHEMBL569864
ChEBI CHEBI:93986