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SummaryGeometryRelated PDB entries

QX1

Summary
Name:3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
Formula:C26 H30 N6 O2
Formal charge:0
Formula weight:458.555 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
OpenEye OEToolkits2.0.73-(3,4-dimethoxyphenyl)-~{N}5-(1-methylpiperidin-4-yl)-6-phenyl-pyrazolo[1,5-a]pyrimidine-5,7-diamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c24c(c1ccc(c(c1)OC)OC)cnn2c(c(c3ccccc3)c(n4)NC5CCN(C)CC5)N
InChIInChI1.03InChI=1S/C26H30N6O2/c1-31-13-11-19(12-14-31)29-25-23(17-7-5-4-6-8-17)24(27)32-26(30-25)20(16-28-32)18-9-10-21(33-2)22(15-18)34-3/h4-10,15-16,19H,11-14,27H2,1-3H3,(H,29,30)
InChIKeyInChI1.03ZVVQDNWRXSSQDL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4)nc23)c5ccccc5
SMILESCACTVS3.385COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4)nc23)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CCC(CC1)Nc2c(c(n3c(n2)c(cn3)c4ccc(c(c4)OC)OC)N)c5ccccc5
SMILESOpenEye OEToolkits2.0.7CN1CCC(CC1)Nc2c(c(n3c(n2)c(cn3)c4ccc(c(c4)OC)OC)N)c5ccccc5

221716

PDB entries from 2024-06-26

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