Ibrutinib
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
Molecular Identity
Ibrutinib
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID: 24821094
Ibrutinib is a member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies. It has a role as an antineoplastic agent and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a tertiary carboxamide, a member of acrylamides, an aromatic amine, an aromatic ether, a pyrazolopyrimidine and a N-acylpiperidine.
2D Structure
Properties
C25H24N6O2
Molecular Formula
440.50
Molecular Weight
g/mol
440.1961
Exact Mass
Da
3.6
XLogP
Drug-like (Lipinski: < 5)
99.2
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
678
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Ibrutinib936563-96-1PCI-32765IMBRUVICAPCI 32765CRA-032765PCI32765ibrutinibumPc-327651X70OSD4VXPCI-32765-001-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-oneCHEBI:76612DTXSID608934501-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
Data from PubChem (NCBI)
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