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SummaryGeometryRelated PDB entries

CZV

Summary
Name:6-chloro-N-{1-[4-(trifluoromethyl)phenyl]cyclopropyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C15 H11 Cl F3 N5
Formal charge:0
Formula weight:353.73 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-chloro-N-{1-[4-(trifluoromethyl)phenyl]cyclopropyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits2.0.66-chloranyl-~{N}-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c21cnnc1nc(Cl)nc2NC4(c3ccc(cc3)C(F)(F)F)CC4
InChIInChI1.03InChI=1S/C15H11ClF3N5/c16-13-21-11(10-7-20-24-12(10)22-13)23-14(5-6-14)8-1-3-9(4-2-8)15(17,18)19/h1-4,7H,5-6H2,(H2,20,21,22,23,24)
InChIKeyInChI1.03NFRLPPZMBPDGMI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1ccc(cc1)C2(CC2)Nc3nc(Cl)nc4[nH]ncc34
SMILESCACTVS3.385FC(F)(F)c1ccc(cc1)C2(CC2)Nc3nc(Cl)nc4[nH]ncc34
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1C2(CC2)Nc3c4cn[nH]c4nc(n3)Cl)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1C2(CC2)Nc3c4cn[nH]c4nc(n3)Cl)C(F)(F)F

218500

PDB entries from 2024-04-17

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