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JAK3/BTK-IN-4

CAT: 0013-GTR19186047-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186047-01Size: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-4
CAS Number
2673196-38-6
Field of Research
Cardiovascular Research, Cell Biology, Epigenetics & Chromatin, Signal Transduction, Stem Cell & Developmental Biology
Smiles
C (C=C) (=O) N1CC2 (N (CC2) C3=C4C (=NC (NC5=CN (CC) N=C5) =N3) NC=C4Cl) CCC1
Molecular Formula
C21H25ClN8O
Molecular Weight
440.93
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Jak3/btk-IN-4
CAS Number2673196-38-6
PubChem CID156807389
IUPAC Name1-[1-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-8-yl]prop-2-en-1-one
Molecular FormulaC21H25ClN8O
Molecular Weight440.9
XLogP2.8
Topological Polar Surface Area95
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity696
SMILES
CCN1C=C(C=N1)NC2=NC3=C(C(=CN3)Cl)C(=N2)N4CCC45CCCN(C5)C(=O)C=C
InChI
InChI=1S/C21H25ClN8O/c1-3-16(31)28-8-5-6-21(13-28)7-9-30(21)19-17-15(22)11-23-18(17)26-20(27-19)25-14-10-24-29(4-2)12-14/h3,10-12H,1,4-9,13H2,2H3,(H2,23,25,26,27)
InChIKey
UEQJTAASROYNBA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Jak3/btk-IN-4
CAS: 2673196-38-6
CID: 156807389
Formula: C21H25ClN8O
MW: 440.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.9
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass440.1839851
Monoisotopic Mass440.1839851
Topological Polar Surface Area95 Ų
Heavy Atom Count31
Formal Charge0
Complexity696
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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