LCH-7749944 - 10mM in DMSO , CAS No.796888-12-5

CAS: 796888-12-5 Cat. No.: L580432 Formule: C₂₀H₂₂N₄O₂ Poids moléculaire: 350.41

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

Sourires canoniques

COC1=CC=CC(=C1)NC2=NC3=CC=CC=C3C(=N2)NCC4CCCO4

IUPAC Name

2-N-(3-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine

InChIKey

FBWZAFQEOKNGQL-UHFFFAOYSA-N

INCHI

1S/C20H22N4O2/c1-25-15-7-4-6-14(12-15)22-20-23-18-10-3-2-9-17(18)19(24-20)21-13-16-8-5-11-26-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,21,22,23,24)

Isomères SMILES

COC1=CC=CC(=C1)NC2=NC3=CC=CC=C3C(=N2)NCC4CCCO4

Poids moléculaire

350.41

Reaxy-Rn

29787985

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29787985&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Secondary alkylarylamines Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Tetrahydrofurans Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Aminopyrimidine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Tetrahydrofuran - Dialkyl ether - Ether - Oxacycle - Azacycle - Secondary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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

Cibles associées (humaines)

PAK4 Tchem Serine/threonine-protein kinase PAK 4 (1 Activities)

Discover Target: PAK4

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

PAK1 Tchem Serine/threonine-protein kinase PAK 1 (2601 Activities)

Discover Target: PAK1

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

HepG2 (196354 Activities)

Explore this target

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

Cibles associées (non humaines)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 350.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 350.174 Da
• Monoisotopic Mass: 350.174 Da
• Topological Polar Surface Area: 68.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 438.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Foire aux questions

How should this product be stored?

Store at ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

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

The CAS Number is 796888-12-5, the molecular formula is C20H22N4O2, and the molecular weight is 350.41 g/mol. InChIKey FBWZAFQEOKNGQL-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.