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JAK3/BTK-IN-6

CAT: 0013-GTR19185770-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185770-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
JAK3/BTK-IN-6 is a highly potent dual inhibitor of BTK and JAK3 with nanomolar IC50 values. It demonstrates good metabolic stability in vitro and serves as a valuable research tool for investigating hematological and autoimmune disorders in both cellular and animal models.
CAS Number
2243136-03-8
Field of Research
Cardiovascular Research, Cell Biology, Epigenetics & Chromatin, Signal Transduction, Stem Cell & Developmental Biology
Smiles
N (C=1C (C (F) (F) F) =CN=C (NC=2C=C3C (=CC2) B (O) OC3) N1) C4=CC (NC (C=C) =O) =CC=C4
Molecular Formula
C21H17BF3N5O3
Molecular Weight
455.2
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Jak3/btk-IN-6
CAS Number2243136-03-8
PubChem CID156016598
IUPAC NameN-[3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Molecular FormulaC21H17BF3N5O3
Molecular Weight455.2
Topological Polar Surface Area108
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity703
SMILES
B1(C2=C(CO1)C=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)O
InChI
InChI=1S/C21H17BF3N5O3/c1-2-18(31)27-13-4-3-5-14(9-13)28-19-16(21(23,24)25)10-26-20(30-19)29-15-6-7-17-12(8-15)11-33-22(17)32/h2-10,32H,1,11H2,(H,27,31)(H2,26,28,29,30)
InChIKey
CATGYHXLDRQPGZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Jak3/btk-IN-6
CAS: 2243136-03-8
CID: 156016598
Formula: C21H17BF3N5O3
MW: 455.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass455.1376541
Monoisotopic Mass455.1376541
Topological Polar Surface Area108 Ų
Heavy Atom Count33
Formal Charge0
Complexity703
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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