3VE

N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine

Created:2014-11-12
Last modified:  2014-12-17

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count1
Bond Count52
Aromatic Bond Count27
2D diagram of 3VE

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Chemical Component Summary

NameN-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
Systematic Name (OpenEye OEToolkits)N-[(1S)-1-[8-chloranyl-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl]-9H-purin-6-amine
FormulaC22 H18 Cl N7
Molecular Weight415.878
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc2cccc1cc(c(nc12)c3cccnc3C)C(Nc5ncnc4c5ncn4)C
SMILESCACTVS3.385C[CH](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccnc5C
SMILESOpenEye OEToolkits1.9.2Cc1c(cccn1)c2c(cc3cccc(c3n2)Cl)C(C)Nc4c5c([nH]cn5)ncn4
Canonical SMILESCACTVS3.385 C[C@H](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccnc5C
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(cccn1)c2c(cc3cccc(c3n2)Cl)[C@H](C)Nc4c5c([nH]cn5)ncn4
InChIInChI1.03 InChI=1S/C22H18ClN7/c1-12-15(6-4-8-24-12)19-16(9-14-5-3-7-17(23)18(14)30-19)13(2)29-22-20-21(26-10-25-20)27-11-28-22/h3-11,13H,1-2H3,(H2,25,26,27,28,29)/t13-/m0/s1
InChIKeyInChI1.03 DHDVJIWYMLZLBX-ZDUSSCGKSA-N

Related Resource References

Resource NameReference
PubChem 25071294