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B4B

Summary
Name:5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
Formula:C25 H22 N6
Formal charge:0
Formula weight:406.482 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.65-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C25H22N6/c1-3-21(22-4-2-10-27-24(22)5-1)23-16-29-31-17-19(15-28-25(23)31)18-6-8-20(9-7-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
InChIKeyInChI1.03BBDGBGOVJPEFBT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385C1CN(CCN1)c2ccc(cc2)c3cnc4n(c3)ncc4c5cccc6ncccc56
SMILESCACTVS3.385C1CN(CCN1)c2ccc(cc2)c3cnc4n(c3)ncc4c5cccc6ncccc56
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(c2cccnc2c1)c3cnn4c3ncc(c4)c5ccc(cc5)N6CCNCC6
SMILESOpenEye OEToolkits2.0.6c1cc(c2cccnc2c1)c3cnn4c3ncc(c4)c5ccc(cc5)N6CCNCC6

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PDB entries from 2024-07-17

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