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IKK 16

CAT: 0127-BUP08619-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08619-05Size:100 mg
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CAS Number
873225-46-8
Synonyms
IKK16, IKK-16, IKK Inhibitor VII
Purity
=95%
Smiles
O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1

Chemical Information

(4-(4-(Benzo(b)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone

IKK16 is a 1-benzothiophene substituted by a 2-{4-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]anilino}pyrimidin-4-yl group at position 2. It is an IB kinase (IKK) inhibitor. It has a role as an antimalarial, a NF-kappaB inhibitor and an EC 2.7.11.10 (IkappaB kinase) inhibitor. It is a member of benzamides, a member of pyrrolidines, an aminopyrimidine, a member of 1-benzothiophenes, a N-acylpiperidine and a secondary amino compound.

CAS Number873225-46-8
PubChem CID9549298
IUPAC Name[4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
Molecular FormulaC28H29N5OS
Molecular Weight483.6
XLogP5.3
Topological Polar Surface Area89.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity701
SMILES
C1CCN(C1)C2CCN(CC2)C(=O)C3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC6=CC=CC=C6S5
InChI
InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)
InChIKey
BWZJBXAPRCVCKQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-(4-(Benzo(b)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CAS: 873225-46-8
CID: 9549298
Formula: C28H29N5OS
MW: 483.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight483.6
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass483.20928174
Monoisotopic Mass483.20928174
Topological Polar Surface Area89.6 Ų
Heavy Atom Count35
Formal Charge0
Complexity701
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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