TBK1/IKKε-IN-2 - ≥98% , CAS No.1292310-49-6

CAS: 1292310-49-6 Cat. No.: T412376 Summenformel: C₂₆H₂₇N₅O₃ Molekulargewicht: 457.52 PubChem CID: 51049969

GRADE & PURITY ≥98%

Synonyms

Ikk epsilon-in-1 | IKKε-IN-1 | MDK10496Benzonitrile,5-​[2-​[[4-​(4-​morpholinyl)​phenyl]​amino]​-​4-​pyrimidinyl]​-​2-​[(tetrahydro-​2H-​pyran-​4-​yl)​oxy]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

TBK1/IKKε-IN-2 (Ikk epsilon-in-1, IKKε-IN-1, MDK10496) is a dual inhibitor ofTBK1andIKKε.

Targets

TBK1 ; IKKε

Specifications

Synonyme

Ikk epsilon-in-1 | IKKε-IN-1 | MDK10496Benzonitrile,5-​[2-​[[4-​(4-​morpholinyl)​phenyl]​amino]​-​4-​pyrimidinyl]​-​2-​[(tetrahydro-​2H-​pyran-​4-​yl)​oxy]​-

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

TBK1/IKKε-IN-2 (Ikk epsilon-in-1, IKKε-IN-1, MDK10496) is a dual inhibitor of TBK1 and IKKε.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

ALogP

3.622

HBD-Zahl

1

Rotationsfähige Bindung

6

Namen und Kennungen

Pubchem Sid

504771011

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771011

Kanonisches Lächeln

C1COCCC1OC2=C(C=C(C=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCOCC5)C#N

IUPAC Name

5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

InChIKey

BWABTWGSXHTHCG-UHFFFAOYSA-N

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)

Isomere SMILES

C1COCCC1OC2=C(C=C(C=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCOCC5)C#N

PubChem CID

51049969

Molekulargewicht

457.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Phenylmorpholines Aniline and substituted anilines Benzonitriles Dialkylarylamines Phenol ethers Phenoxy compounds Alkyl aryl ethers Aminopyrimidines and derivatives Oxanes Heteroaromatic compounds Nitriles Dialkyl ethers Oxacyclic compounds Azacyclic compounds Secondary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - 4-phenylpyrimidine - Benzonitrile - Phenol ether - Phenoxy compound - Dialkylarylamine - Aniline or substituted anilines - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Benzenoid - Morpholine - Oxane - Oxazinane - Heteroaromatic compound - Tertiary amine - Azacycle - Oxacycle - Dialkyl ether - Ether - Secondary amine - Carbonitrile - Nitrile - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 60 mg/mL (131.14 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/ml) Maximale Löslichkeit: 60
• DMSO (mM) Maximale Löslichkeit: 131.141808008393
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 457.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 457.211 Da
• Monoisotopic Mass: 457.211 Da
• Topological Polar Surface Area: 92.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 667.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1292310-49-6, the molecular formula is C26H27N5O3, and the molecular weight is 457.52 g/mol. InChIKey BWABTWGSXHTHCG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.