WAY-303376 - 10mM in DMSO , CAS No.500270-56-4

CAS: 500270-56-4 Cat. No.: W424304 Fórmula: C₂₃H₂₃N₅O₂ Peso molecular: 401.46 PubChem CID: 135420451

CALIDAD & PUREZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

inhibitors of the STAT3 pathway

Especificaciones

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

ALogP

3.968

Recuento HBD

2

Enlace rotable

6

Nombres e identificadores

Sonrisas canónicas

CCOC1=CC2=C(N=C(N=C2C=C1)NC3=NC(=C(C(=O)N3)CC4=CC=CC=C4)C)C

IUPAC Name

5-benzyl-2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one

InChIKey

UDRHODIBQPWHOF-UHFFFAOYSA-N

INCHI

1S/C23H23N5O2/c1-4-30-17-10-11-20-18(13-17)14(2)24-22(26-20)28-23-25-15(3)19(21(29)27-23)12-16-8-6-5-7-9-16/h5-11,13H,4,12H2,1-3H3,(H2,24,25,26,27,28,29)

Isómeros SMILES

CCOC1=CC2=C(N=C(N=C2C=C1)NC3=NC(=C(C(=O)N3)CC4=CC=CC=C4)C)C

PubChem CID

135420451

Peso molecular

401.46

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Pyrimidones Aminopyrimidines and derivatives Alkyl aryl ethers Hydropyrimidines Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Alkyl aryl ether - Aminopyrimidine - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azacycle - Ether - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 401.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 401.185 Da
• Monoisotopic Mass: 401.185 Da
• Topological Polar Surface Area: 88.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 685.000
• 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