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Ibrutinib deacryloylpiperidine

CAT: 1410-M22200-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Ibrutinib deacryloylpiperidine is a highly selective Bruton’s tyrosine kinase (BTK) irreversible inhibitor with an IC50 of 0.5 nM.
CAS Number
330786-24-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
303.32
Molecular Formula
C17H13N5O
Notes
Research use only, not for human use.
Receptor
Btk

Chemical Information

3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CAS Number330786-24-8
PubChem CID22346757
IUPAC Name3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
Molecular FormulaC17H13N5O
Molecular Weight303.32
XLogP3
Topological Polar Surface Area89.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity381
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=C4C(=NC=NC4=NN3)N
InChI
InChI=1S/C17H13N5O/c18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H3,18,19,20,21,22)
InChIKey
YYVUOZULIDAKRN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CAS: 330786-24-8
CID: 22346757
Formula: C17H13N5O
MW: 303.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight303.32
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass303.11201006
Monoisotopic Mass303.11201006
Topological Polar Surface Area89.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity381
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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