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SummaryGeometryRelated PDB entries

D2D

Summary
Name:5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
Formula:C19 H22 N4 O2
Formal charge:0
Formula weight:338.404 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits1.7.05-[(E)-2-(2-methoxyphenyl)-4-methyl-pent-1-enyl]furo[2,3-d]pyrimidine-2,4-diamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)CC(C)C)N
SMILES_CANONICALCACTVS3.370COc1ccccc1C(/CC(C)C)=C/c2coc3nc(N)nc(N)c23
SMILESCACTVS3.370COc1ccccc1C(CC(C)C)=Cc2coc3nc(N)nc(N)c23
SMILES_CANONICALOpenEye OEToolkits1.7.0CC(C)C/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC
SMILESOpenEye OEToolkits1.7.0CC(C)CC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
InChIInChI1.03InChI=1S/C19H22N4O2/c1-11(2)8-12(14-6-4-5-7-15(14)24-3)9-13-10-25-18-16(13)17(20)22-19(21)23-18/h4-7,9-11H,8H2,1-3H3,(H4,20,21,22,23)/b12-9+
InChIKeyInChI1.03GSEWOBPWXZKJLQ-FMIVXFBMSA-N

221051

PDB entries from 2024-06-12

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