QX1

3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine

Created:2020-01-10
Last modified:  2020-02-26

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count0
Bond Count68
Aromatic Bond Count22
2D diagram of QX1

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Chemical Component Summary

Name3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
Systematic Name (OpenEye OEToolkits)3-(3,4-dimethoxyphenyl)-~{N}5-(1-methylpiperidin-4-yl)-6-phenyl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
FormulaC26 H30 N6 O2
Molecular Weight458.555
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c24c(c1ccc(c(c1)OC)OC)cnn2c(c(c3ccccc3)c(n4)NC5CCN(C)CC5)N
SMILESCACTVS3.385COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4)nc23)c5ccccc5
SMILESOpenEye OEToolkits2.0.7CN1CCC(CC1)Nc2c(c(n3c(n2)c(cn3)c4ccc(c(c4)OC)OC)N)c5ccccc5
Canonical SMILESCACTVS3.385 COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4)nc23)c5ccccc5
Canonical SMILESOpenEye OEToolkits2.0.7 CN1CCC(CC1)Nc2c(c(n3c(n2)c(cn3)c4ccc(c(c4)OC)OC)N)c5ccccc5
InChIInChI1.03 InChI=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)
InChIKeyInChI1.03 ZVVQDNWRXSSQDL-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 145946131