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BTK-IN-20

CAT: 0804-HY-148832Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-148832Size:1 Each
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Description
BTK-IN-20 (compound 283) is a BTK tyrosine kinase inhibitor and a 1H-pyrazolo[3,4-d]pyrimidine derivative. BTK-IN-20 can be used for the research of cancer and inflammation[1].
CAS Number
1581714-50-2
UNSPSC
12352005
Target
Btk
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/btk-in-20.html
Solubility
10 mM in DMSO
Smiles
NC1=C(C(C2=CC=C(OC3=CC=CC=C3)C=C2F)=NN4[C@H]5CN(C(/C(C#N)=C\C(C)(C)C)=O)CCC5)C4=NC=N1
Molecular Formula
C30H30FN7O2
Molecular Weight
539.60
References & Citations
[1]Goldstein, David Michael. Preparation of 1H-pyrazolo[3,4-d]pyrimidine derivatives as tyrosine kinase inhibitors. US8673925. 2014.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Btk-IN-20
CAS Number1581714-50-2
PubChem CID73438223
IUPAC Name(Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
Molecular FormulaC30H30FN7O2
Molecular Weight539.6
XLogP5.1
Topological Polar Surface Area123
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity971
SMILES
CC(C)(C)/C=C(/C#N)\C(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N
InChI
InChI=1S/C30H30FN7O2/c1-30(2,3)15-19(16-32)29(39)37-13-7-8-20(17-37)38-28-25(27(33)34-18-35-28)26(36-38)23-12-11-22(14-24(23)31)40-21-9-5-4-6-10-21/h4-6,9-12,14-15,18,20H,7-8,13,17H2,1-3H3,(H2,33,34,35)/b19-15-/t20-/m1/s1
InChIKey
KZMQPYCXSAGLTB-RMWKRFJVSA-N
Chemical Structure
2D Structure
2D structure of Btk-IN-20
CAS: 1581714-50-2
CID: 73438223
Formula: C30H30FN7O2
MW: 539.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.6
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass539.24450139
Monoisotopic Mass539.24450139
Topological Polar Surface Area123 Ų
Heavy Atom Count40
Formal Charge0
Complexity971
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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