CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | White to off-white solid |
|---|---|
| Melting Point | 149-158ºC |
| Solubility | 0.003 mg/ml |
| LogP | 3.97 |
| Dissociation Constants | 3.74 |
COMPUTED DESCRIPTORS
| Molecular Weight | 440.5 g/mol |
|---|---|
| XLogP3 | 3.6 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 440.19607403 g/mol |
| Monoisotopic Mass | 440.19607403 g/mol |
| Topological Polar Surface Area | 99.2 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 678 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Ibrutinib is a member of the acrylamides class and is specifically a (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine, where the piperidine nitrogen is replaced by an acryloyl group. It is a selective and covalent inhibitor of Bruton's tyrosine kinase, used in the treatment of B-cell malignancies. Ibrutinib functions as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and as an antineoplastic agent. It belongs to the categories of pyrazolopyrimidines, aromatic amines, aromatic ethers, acrylamides, N-acylpiperidines, and tertiary carboxamides.