CJM

2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol

Created:2017-09-26
Last modified:  2017-12-27

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count63
Aromatic Bond Count20
2D diagram of CJM

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Chemical Component Summary

Name2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol
Systematic Name (OpenEye OEToolkits)2-[(2~{S})-1-[6-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methylamino]-9-ethyl-purin-2-yl]piperidin-2-yl]ethanol
FormulaC22 H26 F2 N8 O
Molecular Weight456.492
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCn3c2nc(N1CCCCC1CCO)nc(c2nc3)NCc5nc4c(c(ccc4n5)F)F
SMILESCACTVS3.385CCn1cnc2c(NCc3[nH]c4ccc(F)c(F)c4n3)nc(nc12)N5CCCC[CH]5CCO
SMILESOpenEye OEToolkits2.0.6CCn1cnc2c1nc(nc2NCc3[nH]c4ccc(c(c4n3)F)F)N5CCCCC5CCO
Canonical SMILESCACTVS3.385 CCn1cnc2c(NCc3[nH]c4ccc(F)c(F)c4n3)nc(nc12)N5CCCC[C@H]5CCO
Canonical SMILESOpenEye OEToolkits2.0.6 CCn1cnc2c1nc(nc2NCc3[nH]c4ccc(c(c4n3)F)F)N5CCCC[C@H]5CCO
InChIInChI1.03 InChI=1S/C22H26F2N8O/c1-2-31-12-26-19-20(25-11-16-27-15-7-6-14(23)17(24)18(15)28-16)29-22(30-21(19)31)32-9-4-3-5-13(32)8-10-33/h6-7,12-13,33H,2-5,8-11H2,1H3,(H,27,28)(H,25,29,30)/t13-/m0/s1
InChIKeyInChI1.03 HVFVQLFPRQYJTR-ZDUSSCGKSA-N

Related Resource References

Resource NameReference
PubChem 131953498