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

CAS: 500270-56-4 Cat. No.: W424304 Summenformel: C₂₃H₂₃N₅O₂ Molekulargewicht: 401.46 PubChem CID: 135420451

QUALITÄT & REINHEIT 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

inhibitors of the STAT3 pathway

Spezifikationen

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

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

Produkteigenschaften

ALogP

3.968

HBD-Zahl

2

Rotationsfähige Bindung

6

Namen und Kennungen

Kanonisches Lächeln

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)

Isomere SMILES

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

PubChem CID

135420451

Molekulargewicht

401.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazanaphthalenes
      • Subclass Benzodiazines
        • Ebene5 Quinazolines
          • Ebene6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 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