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SummaryGeometryRelated PDB entries

B43

Summary
Name:4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane
Synonyms:7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:C23 H22 N4 O
Formal charge:0
Formula weight:370.447 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.047-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits1.5.07-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[3,2-e]pyrimidin-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04n1c(c2c(nc1)n(cc2c4ccc(Oc3ccccc3)cc4)C5CCCC5)N
SMILES_CANONICALCACTVS3.341Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCCC5
SMILESCACTVS3.341Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCCC5
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
InChIInChI1.03InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
InChIKeyInChI1.03FMETVQKSDIOGPX-UHFFFAOYSA-N

222036

PDB entries from 2024-07-03

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