E72

7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine

Created:2010-04-23
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count91
Chiral Atom Count0
Bond Count93
Aromatic Bond Count11
2D diagram of E72

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Chemical Component Summary

Name7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
Systematic Name (OpenEye OEToolkits)7-(5-azanylpentoxy)-N4-[1-(5-azanylpentyl)piperidin-4-yl]-N2-[3-(dimethylamino)propyl]-6-methoxy-quinazoline-2,4-diamine
FormulaC29 H52 N8 O2
Molecular Weight544.776
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(c3cc1c(nc(nc1NC2CCN(CCCCCN)CC2)NCCCN(C)C)cc3OCCCCCN)C
SMILESCACTVS3.370COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
SMILESOpenEye OEToolkits1.7.0CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)CCCCCN)OC)OCCCCCN
Canonical SMILESCACTVS3.370 COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
Canonical SMILESOpenEye OEToolkits1.7.0 CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)CCCCCN)OC)OCCCCCN
InChIInChI1.03 InChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)
InChIKeyInChI1.03 DCGOBPRQIYFVOD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1232453
PubChem 46174173
ChEMBL CHEMBL1232453