TC KHNS 11 - ≥95% , CAS No.1431540-99-6

CAS: 1431540-99-6 Cat. No.: T287117 Molecular Weight: 492.53 PubChem CID: 86732669

GRADE & PURITY ≥95%

Synonyms

5-[4-[3-[(4-Acetyl-1-piperazinyl)carbonyl]phenyl]-6-quinazolinyl]-2-methoxy-3-pyridinecarbonitrile

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-[4-[3-[(4-Acetyl-1-piperazinyl)carbonyl]phenyl]-6-quinazolinyl]-2-methoxy-3-pyridinecarbonitrile

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Potent and selective PI 3-kinase δ inhibitor (biochemical IC50values are 9, 262, 1650 and 4630 nM for PI 3-Kδ, PI 3-Kα, PI 3-Kβ and PI 3-Kγ, respectively; cellular IC50values are 49, 3440 and 6530 nM for PI 3-Kδ, PI 3-Kα and PI 3-Kβ, respectively). Selec

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)N1CCN(CC1)C(=O)C2=CC=CC(=C2)C3=NC=NC4=C3C=C(C=C4)C5=CC(=C(N=C5)OC)C#N
• IUPAC Name: 5-[4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
• InChIKey: QYTXJLQBSYAMGR-UHFFFAOYSA-N
• INCHI: 1S/C28H24N6O3/c1-18(35)33-8-10-34(11-9-33)28(36)21-5-3-4-20(12-21)26-24-14-19(6-7-25(24)31-17-32-26)23-13-22(15-29)27(37-2)30-16-23/h3-7,12-14,16-17H,8-11H2,1-2H3
• Isomeric SMILES: CC(=O)N1CCN(CC1)C(=O)C2=CC=CC(=C2)C3=NC=NC4=C3C=C(C=C4)C5=CC(=C(N=C5)OC)C#N
• PubChem CID: 86732669
• Molecular Weight: 492.53

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Quinazolines Benzamides Benzoyl derivatives 3-pyridinecarbonitriles Alkyl aryl ethers Piperazines Tertiary carboxylic acid amides Heteroaromatic compounds Acetamides Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - Quinazoline - Benzamide - Benzoic acid or derivatives - Benzoyl - 3-pyridinecarbonitrile - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Pyridine - Piperazine - 1,4-diazinane - Heteroaromatic compound - Acetamide - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Nitrile - Carbonitrile - Ether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Cyanide - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

PIK3CD Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (4 Activities)

Discover Target: PIK3CD

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)

Discover Target: PIK3CD

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)

Discover Target: PIK3CG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)

Discover Target: PIK3CB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 49.25, Max Conc. mM: 100
• Molecular Weight: 492.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 492.191 Da
• Monoisotopic Mass: 492.191 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 867.000
• 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