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IKK 16 hydrochloride 10mg

CAT: 0628-A21588-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A21588-10Size:10 mg
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CAS Number
1186195-62-9

Chemical Information

IKK 16 hydrochloride
CAS Number1186195-62-9
PubChem CID56972179
IUPAC Name[4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride
Molecular FormulaC28H30ClN5OS
Molecular Weight520.1
Topological Polar Surface Area89.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity701
SMILES
C1CCN(C1)C2CCN(CC2)C(=O)C3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC6=CC=CC=C6S5.Cl
InChI
InChI=1S/C28H29N5OS.ClH/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);1H
InChIKey
XFVDIVQCZWDBCW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of IKK 16 hydrochloride
CAS: 1186195-62-9
CID: 56972179
Formula: C28H30ClN5OS
MW: 520.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass519.1859595
Monoisotopic Mass519.1859595
Topological Polar Surface Area89.6 Ų
Heavy Atom Count36
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 Count2
Compound Is CanonicalizedYes

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