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(Rac) -IBT6A

CAT: 0804-HY-13036-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-13036-01Size:5 mg
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Description
(Rac) -IBT6A is a racemate of IBT6A. IBT6A is an impurity of Ibrutinib. IBT6A can be used in synthesis of IBT6A Ibrutinib dimer and IBT6A adduct[1]. Ibrutinib is a selective, irreversible Btk inhibitor with an IC50 of 0.5 nM[2].
CAS Number
1412418-47-3
UNSPSC
12352005
Hazard Statement
H302-H312-H332
Target
Btk
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
Neuroscience-Neuromodulation
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/btk-inhibitor-1.html
Purity
98.18
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
NC1=C2C(N(C3CNCCC3)N=C2C4=CC=C(OC5=CC=CC=C5)C=C4)=NC=N1
Molecular Formula
C22H22N6O
Molecular Weight
386.45
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P501
References & Citations
[1]Somana Siva Prasad, et al. A QUALITY BY DESIGN APPROACH FOR DEVELOPMENT OF SIMPLE AND ROBUST REVERSED PHASE STABILITY INDICATING HPLC METHOD FOR ESTIMATION OF IBRUTINIB AND ITS IMPURITIES.|[2]Honigberg LA, et al. The Bruton tyrosine kinase inhibitor PCI-32765 blocks B-cell activation and is efficacious in models of autoimmune disease and B-cell malignancy. Proc Natl Acad Sci U S A. 2010 Jul 20;107 (29) :13075-80.|[3]Liu N, et al. Direct and two-step bioorthogonal probes for Bruton's tyrosine kinase based on ibrutinib: a comparative study. Org Biomol Chem. 2015 May 14;13 (18) :5147-57.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

3-(4-Phenoxy-phenyl)-1-piperidin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
CAS Number1412418-47-3
PubChem CID67095487
IUPAC Name3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
Molecular FormulaC22H22N6O
Molecular Weight386.4
XLogP3.1
Topological Polar Surface Area90.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity521
SMILES
C1CC(CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C22H22N6O/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26)
InChIKey
GPSQYTDPBDNDGI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-Phenoxy-phenyl)-1-piperidin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
CAS: 1412418-47-3
CID: 67095487
Formula: C22H22N6O
MW: 386.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.4
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass386.18550935
Monoisotopic Mass386.18550935
Topological Polar Surface Area90.9 Ų
Heavy Atom Count29
Formal Charge0
Complexity521
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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