1QK

3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium

Created: 2013-04-26
Last modified:  2021-03-01

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Chemical Details

Formal Charge1
Atom Count58
Chiral Atom Count1
Bond Count61
Aromatic Bond Count16
2D diagram of 1QK
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Chemical Component Summary

Name3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium
SynonymsDINACICLIB
Systematic Name (OpenEye OEToolkits)2-[(2S)-1-[3-ethyl-7-[(1-oxidanylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
FormulaC21 H29 N6 O2
Molecular Weight397.494
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01n2c(cc(NCc1ccc[n+](O)c1)n3ncc(c23)CC)N4C(CCO)CCCC4
SMILESCACTVS3.370CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC[CH]4CCO
SMILESOpenEye OEToolkits1.7.6CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCCC4CCO
Canonical SMILESCACTVS3.370 CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC[C@H]4CCO
Canonical SMILESOpenEye OEToolkits1.7.6 CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCC[C@H]4CCO
InChIInChI1.03 InChI=1S/C21H29N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28-29H,2-4,7-8,10-11,13H2,1H3/q+1/t18-/m0/s1
InChIKeyInChI1.03 WBUFFOKXERTKGU-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 135211563