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PCI-32765 (Ibrutinib)

CAT: 0607-A3001-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-A3001-50Size:50 mg
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Description
Bruton's tyrosine kinase (BTK) inhibitor
CAS Number
936563-96-1
Product Name Alternative
2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide
Sequence
PCI-32765,Ibrutinib,CRA-032765
Field of Research
Angiogenesis BTK
Purity
0.9939
Form
A solid
Solubility
≥22.02 mg/mL in DMSO; insoluble in H2O; ≥10.4 mg/mL in EtOH with ultrasonic
Smiles
C=CC(=O)N1CCCC(C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N
Molecular Formula
C25H24N6O2
Molecular Weight
440.5
Shipping Conditions
Blue ice
Storage Conditions
Desiccate at -20°C.

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 Number936563-96-1
PubChem CID24821094
IUPAC Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
Molecular FormulaC25H24N6O2
Molecular Weight440.5
XLogP3.6
Topological Polar Surface Area99.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity678
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
2D structure of Ibrutinib
CAS: 936563-96-1
CID: 24821094
Formula: C25H24N6O2
MW: 440.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.5
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass440.19607403
Monoisotopic Mass440.19607403
Topological Polar Surface Area99.2 Ų
Heavy Atom Count33
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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