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Tirabrutinib 5mg

CAT: 0628-A21019-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A21019-5Size:5 mg
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CAS Number
1351636-18-4

Chemical Information

Tirabrutinib

Tirabrutinib is an orally available formulation containing an inhibitor of Bruton agammaglobulinemia tyrosine kinase (BTK), with potential antineoplastic activity. Upon administration, tirabrutinib covalently binds to BTK within B cells, thereby preventing B cell receptor signaling and impeding B cell development. As a result, this agent may inhibit the proliferation of B cell malignancies.

CAS Number1351636-18-4
PubChem CID54755438
IUPAC Name6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
Molecular FormulaC25H22N6O3
Molecular Weight454.5
XLogP3
Topological Polar Surface Area105
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity825
SMILES
CC#CC(=O)N1CC[C@H](C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
InChIKey
SEJLPXCPMNSRAM-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of Tirabrutinib
CAS: 1351636-18-4
CID: 54755438
Formula: C25H22N6O3
MW: 454.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.5
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass454.17533859
Monoisotopic Mass454.17533859
Topological Polar Surface Area105 Ų
Heavy Atom Count34
Formal Charge0
Complexity825
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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