3QY

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

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

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count55
Aromatic Bond Count21
2D diagram of 3QY

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Chemical Component Summary

NameN-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
Systematic Name (OpenEye OEToolkits)N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
FormulaC20 H22 N8 O
Molecular Weight390.442
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(C)C5CCN(c1nccc(n1)Nc4ncc3c(nc(c2cnnc2)c3)c4)CC5
SMILESCACTVS3.385COC1CCN(CC1)c2nccc(Nc3cc4[nH]c(cc4cn3)c5c[nH]nc5)n2
SMILESOpenEye OEToolkits1.7.6COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cc([nH]4)c5c[nH]nc5)cn3
Canonical SMILESCACTVS3.385 COC1CCN(CC1)c2nccc(Nc3cc4[nH]c(cc4cn3)c5c[nH]nc5)n2
Canonical SMILESOpenEye OEToolkits1.7.6 COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cc([nH]4)c5c[nH]nc5)cn3
InChIInChI1.03 InChI=1S/C20H22N8O/c1-29-15-3-6-28(7-4-15)20-21-5-2-18(27-20)26-19-9-17-13(10-22-19)8-16(25-17)14-11-23-24-12-14/h2,5,8-12,15,25H,3-4,6-7H2,1H3,(H,23,24)(H,21,22,26,27)
InChIKeyInChI1.03 ZYQLGVMUVCWJRA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3354186
PubChem 86278567
ChEMBL CHEMBL3354186