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TBK1/IKKe-IN-2

CAT: 0127-BUP04248-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04248-01Size:1 mg
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CAS Number
1292310-49-6
Purity
=98%
Smiles
N#Cc1cc(ccc1OC1CCOCC1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1

Chemical Information

IKK epsilon-IN-1
CAS Number1292310-49-6
PubChem CID51049969
IUPAC Name5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
Molecular FormulaC26H27N5O3
Molecular Weight457.5
XLogP3.6
Topological Polar Surface Area92.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity667
SMILES
C1COCCC1OC2=C(C=C(C=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCOCC5)C#N
InChI
InChI=1S/C26H27N5O3/c27-18-20-17-19(1-6-25(20)34-23-8-13-32-14-9-23)24-7-10-28-26(30-24)29-21-2-4-22(5-3-21)31-11-15-33-16-12-31/h1-7,10,17,23H,8-9,11-16H2,(H,28,29,30)
InChIKey
BWABTWGSXHTHCG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of IKK epsilon-IN-1
CAS: 1292310-49-6
CID: 51049969
Formula: C26H27N5O3
MW: 457.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.5
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass457.21138974
Monoisotopic Mass457.21138974
Topological Polar Surface Area92.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity667
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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