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Edicotinib

CAT: 0127-BUP01982-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01982-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1142363-52-7
Synonyms
JNJ-527, JNJ-40346527
Purity
=98%
Smiles
CC1(C)CCC(=CC1)c1nc(ccc1NC(=O)c1ncc([nH]1)C#N)C1CC(C)(C)OC(C)(C)C1

Chemical Information

Edicotinib

JNJ-40346527 has been used in trials studying the treatment of Health and Arthritis, Rheumatoid.

CAS Number1142363-52-7
PubChem CID25230468
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
Molecular FormulaC27H35N5O2
Molecular Weight461.6
XLogP4.3
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity838
SMILES
CC1(CCC(=CC1)C2=C(C=CC(=N2)C3CC(OC(C3)(C)C)(C)C)NC(=O)C4=NC=C(N4)C#N)C
InChI
InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)
InChIKey
BNVPFDRNGHMRJS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Edicotinib
CAS: 1142363-52-7
CID: 25230468
Formula: C27H35N5O2
MW: 461.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.6
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass461.27907538
Monoisotopic Mass461.27907538
Topological Polar Surface Area104 Ų
Heavy Atom Count34
Formal Charge0
Complexity838
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

Alternative Products

CatalogName
BA8848-10Edicotinib
HY-109086AEdicotinib (hydrochloride)
A13008-1Edicotinib 1mg
A13008-5Edicotinib 5mg
T70444-01Edicotinib HCl
A13008-50Edicotinib 50mg
A13008-25Edicotinib 25mg
A13008-10Edicotinib 10mg
A13008-100Edicotinib 100mg
A13008-2Edicotinib 2mg

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