8E8

1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

Created:	2016-10-20
Last modified:	2024-09-27

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2 entries where 8E8 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	1
Bond Count	63
Aromatic Bond Count	22

2D diagram of 8E8

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Chemical Component Summary
Name	1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Synonyms	Ibrutinib (bound form)
Systematic Name (OpenEye OEToolkits)	1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula	C₂₅ H₂₆ N₆ O₂
Molecular Weight	442.513
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
Canonical SMILES	CACTVS	3.385	CCC(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
InChI	InChI	1.03	InChI=1S/C25H26N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h3-5,8-13,16,18H,2,6-7,14-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
InChIKey	InChI	1.03	ROGRQCNRPWIQJN-GOSISDBHSA-N

Related Resource References

Resource Name	Reference
PubChem	73441661
ChEMBL	CHEMBL3747532

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.