Ibrutinib

CAT: 1568-C08774-05Size: 1 gDry Ice: YesHazardous: No

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CAT#:1568-C08774-05Size:1 g

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CAS Number

936563-96-1

Synonyms

PCI-32765

SKU

C08774-5mg

Target

BTK

Applications

Protein Tyrosine Kinase

Smiles

C=CC (=O) N1CCCC (C1) N2C3=NC=NC (=C3C (=N2) C4=CC=C (C=C4) OC5=CC=CC=C5) N

Molecular Formula

C25H24N6O2

Additionnal Information

Ibrutinib is a potent and highly selective Brutons tyrosine kinase (Btk) inhibitor with IC50 of 0.5 nM in cell-free assays, modestly potent to Bmx, CSK, FGR, BRK, HCK, less potent to EGFR, Yes, ErbB2, JAK3, etc. Ibrutinib is applicable as a Btk ligand in the synthesis of a series of PROTACs including P13I.

Storage Conditions

2 years -80 in solvent

Chemical Information

Ibrutinib

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.

CAS Number	936563-96-1
PubChem CID	24821094
IUPAC Name	1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
Molecular Formula	C25H24N6O2
Molecular Weight	440.5
XLogP	3.6
Topological Polar Surface Area	99.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	33
Formal Charge	0
Complexity	678

SMILES

C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

InChI

InChI=1S/C25H24N6O2/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/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1

InChIKey

XYFPWWZEPKGCCK-GOSISDBHSA-N

Chemical Structure

2D Structure

CAS: 936563-96-1

CID: 24821094

Formula: C25H24N6O2

MW: 440.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	440.5
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	440.19607403
Monoisotopic Mass	440.19607403
Topological Polar Surface Area	99.2 Å²
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

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Catalog	Name
HY-10997-01	Ibrutinib

Ibrutinib

Chemical Information

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