3QW

N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-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 Count60
Chiral Atom Count0
Bond Count64
Aromatic Bond Count21
2D diagram of 3QW

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Chemical Component Summary

NameN-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-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]-1-propan-2-yl-2-(1H-pyrazol-4-yl)pyrrolo[3,2-c]pyridin-6-amine
FormulaC23 H28 N8 O
Molecular Weight432.521
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O(C)C5CCN(c1nccc(n1)Nc4ncc3c(n(c(c2cnnc2)c3)C(C)C)c4)CC5
SMILESCACTVS3.385COC1CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(cc4cn3)c5c[nH]nc5)n2
SMILESOpenEye OEToolkits1.7.6CC(C)n1c2cc(ncc2cc1c3c[nH]nc3)Nc4ccnc(n4)N5CCC(CC5)OC
Canonical SMILESCACTVS3.385 COC1CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(cc4cn3)c5c[nH]nc5)n2
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)n1c2cc(ncc2cc1c3c[nH]nc3)Nc4ccnc(n4)N5CCC(CC5)OC
InChIInChI1.03 InChI=1S/C23H28N8O/c1-15(2)31-19(17-13-26-27-14-17)10-16-12-25-22(11-20(16)31)28-21-4-7-24-23(29-21)30-8-5-18(32-3)6-9-30/h4,7,10-15,18H,5-6,8-9H2,1-3H3,(H,26,27)(H,24,25,28,29)
InChIKeyInChI1.03 GZCREURYZWXRHS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3354187
PubChem 86278566
ChEMBL CHEMBL3354187