3QS

1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine

Created:2014-10-09
Last modified:  2014-11-26

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count61
Aromatic Bond Count16
2D diagram of 3QS

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Chemical Component Summary

Name1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine
Systematic Name (OpenEye OEToolkits)1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolo[3,2-c]pyridin-6-amine
FormulaC22 H28 N6 O
Molecular Weight392.497
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1ccc(nc1N2CCC(OC)CC2)Nc3ncc4c(c3)n(cc4)C5CCCC5
SMILESCACTVS3.385COC1CCN(CC1)c2nccc(Nc3cc4n(ccc4cn3)C5CCCC5)n2
SMILESOpenEye OEToolkits1.7.6COC1CCN(CC1)c2nccc(n2)Nc3cc4c(ccn4C5CCCC5)cn3
Canonical SMILESCACTVS3.385 COC1CCN(CC1)c2nccc(Nc3cc4n(ccc4cn3)C5CCCC5)n2
Canonical SMILESOpenEye OEToolkits1.7.6 COC1CCN(CC1)c2nccc(n2)Nc3cc4c(ccn4C5CCCC5)cn3
InChIInChI1.03 InChI=1S/C22H28N6O/c1-29-18-8-11-27(12-9-18)22-23-10-6-20(26-22)25-21-14-19-16(15-24-21)7-13-28(19)17-4-2-3-5-17/h6-7,10,13-15,17-18H,2-5,8-9,11-12H2,1H3,(H,23,24,25,26)
InChIKeyInChI1.03 BYMFSZLMPVZBJV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3354189
PubChem 86278565
ChEMBL CHEMBL3354189