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

CAS: 500270-56-4 Cat. No.: W424304 Molecular Weight: 401.46 PubChem CID: 135420451

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

inhibitors of the STAT3 pathway

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 3.968
• HBD Count: 2
• Rotatable Bond: 6

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: CCOC1=CC2=C(N=C(N=C2C=C1)NC3=NC(=C(C(=O)N3)CC4=CC=CC=C4)C)C
• PubChem CID: 135420451
• Molecular Weight: 401.46

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• 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

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 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