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SummaryGeometryRelated PDB entries

U1U

Summary
Name:~{N}-(3-chloranyl-4-methoxy-phenyl)-7-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
Formula:C21 H19 Cl N4 O
Formal charge:0
Formula weight:378.855 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-(3-chloranyl-4-methoxy-phenyl)-7-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C21H19ClN4O/c1-13-4-6-16(10-14(13)2)26-9-8-17-20(23-12-24-21(17)26)25-15-5-7-19(27-3)18(22)11-15/h4-12H,1-3H3,(H,23,24,25)
InChIKeyInChI1.06DZIHITUUUPJMOQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(Nc2ncnc3n(ccc23)c4ccc(C)c(C)c4)cc1Cl
SMILESCACTVS3.385COc1ccc(Nc2ncnc3n(ccc23)c4ccc(C)c(C)c4)cc1Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1C)n2ccc3c2ncnc3Nc4ccc(c(c4)Cl)OC
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1C)n2ccc3c2ncnc3Nc4ccc(c(c4)Cl)OC

222415

数据于2024-07-10公开中

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