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Summary Geometry Related PDB entries

A1EKY

Summary

Name:	3-(4-phenoxyphenyl)-1-piperidin-4-yl-pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms:	N-piperidine Ibrutinib
Formula:	C22 H22 N6 O
Formal charge:	0
Formula weight:	386.45 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-(4-phenoxyphenyl)-1-piperidin-4-yl-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
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
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)C5CCNCC5
SMILES	CACTVS	3.385	Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)C5CCNCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)C5CCNCC5)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)C5CCNCC5)N

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