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SummaryGeometryRelated PDB entries

530

Summary
Name:6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
Formula:C16 H15 F2 N5 O2
Formal charge:0
Formula weight:347.319 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.046-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
OpenEye OEToolkits1.5.06-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-3-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc4ccc(Oc1ncc2c(nnc2n1)NC3CCOCC3)c(F)c4
SMILES_CANONICALCACTVS3.341Fc1ccc(Oc2ncc3c([nH]nc3NC4CCOCC4)n2)c(F)c1
SMILESCACTVS3.341Fc1ccc(Oc2ncc3c([nH]nc3NC4CCOCC4)n2)c(F)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(c(cc1F)F)Oc2ncc3c(n2)[nH]nc3NC4CCOCC4
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1F)F)Oc2ncc3c(n2)[nH]nc3NC4CCOCC4
InChIInChI1.03InChI=1S/C16H15F2N5O2/c17-9-1-2-13(12(18)7-9)25-16-19-8-11-14(22-23-15(11)21-16)20-10-3-5-24-6-4-10/h1-2,7-8,10H,3-6H2,(H2,19,20,21,22,23)
InChIKeyInChI1.03LOAPRHLXCJAODL-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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