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SummaryGeometryRelated PDB entries

6BE

Summary
Name:1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine
Formula:C23 H29 N5 O
Formal charge:0
Formula weight:391.509 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine
OpenEye OEToolkits2.0.41-methyl-4-[4-[4-[3-(2-methylpropoxy)pyridin-4-yl]pyrazol-1-yl]phenyl]piperazine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1ncc(OCC(C)C)c(c1)c2cn(nc2)c3ccc(cc3)N4CCN(CC4)C
InChIInChI1.03InChI=1S/C23H29N5O/c1-18(2)17-29-23-15-24-9-8-22(23)19-14-25-28(16-19)21-6-4-20(5-7-21)27-12-10-26(3)11-13-27/h4-9,14-16,18H,10-13,17H2,1-3H3
InChIKeyInChI1.03SYZOJQFDCIIANZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(C)CC4
SMILESCACTVS3.385CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(C)CC4
SMILES_CANONICALOpenEye OEToolkits2.0.4CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(CC4)C
SMILESOpenEye OEToolkits2.0.4CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(CC4)C

227111

PDB entries from 2024-11-06

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