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SummaryGeometryRelated PDB entries

7XS

Summary
Name:4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine
Formula:C20 H25 N5 O2
Formal charge:0
Formula weight:367.445 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine
OpenEye OEToolkits2.0.64-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N2(CC(Oc1ccc(OC)cc1)C2)c4ncnc3c4c(CC(C)C)nn3C
InChIInChI1.03InChI=1S/C20H25N5O2/c1-13(2)9-17-18-19(24(3)23-17)21-12-22-20(18)25-10-16(11-25)27-15-7-5-14(26-4)6-8-15/h5-8,12-13,16H,9-11H2,1-4H3
InChIKeyInChI1.03DGEVGQKNMPFAGC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(OC2CN(C2)c3ncnc4n(C)nc(CC(C)C)c34)cc1
SMILESCACTVS3.385COc1ccc(OC2CN(C2)c3ncnc4n(C)nc(CC(C)C)c34)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)Cc1c2c(ncnc2N3CC(C3)Oc4ccc(cc4)OC)n(n1)C
SMILESOpenEye OEToolkits2.0.6CC(C)Cc1c2c(ncnc2N3CC(C3)Oc4ccc(cc4)OC)n(n1)C

223166

건을2024-07-31부터공개중

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