A1EKY

3-(4-phenoxyphenyl)-1-piperidin-4-yl-pyrazolo[3,4-d]pyrimidin-4-amine

Created:	2025-01-29
Last modified:	2025-05-07

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1 entries where A1EKY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	22

2D diagram of A1EKY

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Chemical Component Summary
Name	3-(4-phenoxyphenyl)-1-piperidin-4-yl-pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms	N-piperidine Ibrutinib
Systematic Name (OpenEye OEToolkits)	3-(4-phenoxyphenyl)-1-piperidin-4-yl-pyrazolo[3,4-d]pyrimidin-4-amine
Formula	C₂₂ H₂₂ N₆ O
Molecular Weight	386.45
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)C5CCNCC5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)C5CCNCC5)N
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)C5CCNCC5
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)C5CCNCC5)N
InChI	InChI	1.06	InChI=1S/C22H22N6O/c23-21-19-20(15-6-8-18(9-7-15)29-17-4-2-1-3-5-17)27-28(22(19)26-14-25-21)16-10-12-24-13-11-16/h1-9,14,16,24H,10-13H2,(H2,23,25,26)
InChIKey	InChI	1.06	LGWZZMCTBPCKHR-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.