J4A

6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

Created:	2018-08-08
Last modified:	2021-04-21

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1 entries where J4A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	17

2D diagram of J4A

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Chemical Component Summary
Name	6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
Systematic Name (OpenEye OEToolkits)	6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-piperidin-1-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-7-one
Formula	C₂₄ H₂₄ N₄ O₂
Molecular Weight	400.473
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5(ccc(C3=C(Nc2c(c(c1ccccc1)nn2C3=O)N4CCCCC4)C)cc5)O
SMILES	CACTVS	3.385	CC1=C(C(=O)n2nc(c3ccccc3)c(N4CCCCC4)c2N1)c5ccc(O)cc5
SMILES	OpenEye OEToolkits	2.0.6	CC1=C(C(=O)n2c(c(c(n2)c3ccccc3)N4CCCCC4)N1)c5ccc(cc5)O
Canonical SMILES	CACTVS	3.385	CC1=C(C(=O)n2nc(c3ccccc3)c(N4CCCCC4)c2N1)c5ccc(O)cc5
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC1=C(C(=O)n2c(c(c(n2)c3ccccc3)N4CCCCC4)N1)c5ccc(cc5)O
InChI	InChI	1.03	InChI=1S/C24H24N4O2/c1-16-20(17-10-12-19(29)13-11-17)24(30)28-23(25-16)22(27-14-6-3-7-15-27)21(26-28)18-8-4-2-5-9-18/h2,4-5,8-13,25,29H,3,6-7,14-15H2,1H3
InChIKey	InChI	1.03	JDHPOXNOROPDTE-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.