CIQ

2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

Created:2010-06-25
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count84
Chiral Atom Count0
Bond Count88
Aromatic Bond Count11
2D diagram of CIQ

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Chemical Component Summary

Name2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
Systematic Name (OpenEye OEToolkits)2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
FormulaC30 H47 N5 O2
Molecular Weight509.726
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(c5cc2c(nc(nc2NC1CCN(C(C)C)CC1)C3CCCCC3)cc5OCCCN4CCCC4)C
SMILESCACTVS3.370COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN4CCCC4)C5CCCCC5
SMILESOpenEye OEToolkits1.7.0CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)C4CCCCC4)OCCCN5CCCC5)OC
Canonical SMILESCACTVS3.370 COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN4CCCC4)C5CCCCC5
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)C4CCCCC4)OCCCN5CCCC5)OC
InChIInChI1.03 InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)
InChIKeyInChI1.03 QOECJCJVIMVJGX-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1231795
PubChem 46224516
ChEMBL CHEMBL1231795
ChEBI CHEBI:95074