3-(6,7-Dimethoxyquinazolin-4-ylamino)benzonitrile , CAS No.153437-65-1

CAS: 153437-65-1 Cat. No.: D669131 Peso molecular: 306.32 PubChem CID: 11312797

Synonyms

3-(6,7-DIMETHOXYQUINAZOLIN-4-YLAMINO)BENZONITRILE | 3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile | 3-((6,7-Dimethoxyquinazolin-4-yl)amino)benzonitrile | DTXSID90462072 | BDBM50428419 | AKOS027252205

Storage

Room temperature

Specifications

Sinónimos

3-(6, 7-DIMETHOXYQUINAZOLIN-4-YLAMINO)BENZONITRILE | 3-[(6, 7-dimethoxyquinazolin-4-yl)amino]benzonitrile | 3-((6, 7-Dimethoxyquinazolin-4-yl)amino)benzonitrile | DTXSID90462072 | BDBM50428419 | AKOS027252205

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 3.1

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#N)OC
• IUPAC Name: 3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
• InChIKey: DTUCHVRTWHBOKV-UHFFFAOYSA-N
• INCHI: 1S/C17H14N4O2/c1-22-15-7-13-14(8-16(15)23-2)19-10-20-17(13)21-12-5-3-4-11(6-12)9-18/h3-8,10H,1-2H3,(H,19,20,21)
• Isómeros SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#N)OC
• PubChem CID: 11312797
• Peso molecular: 306.32

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: Benzonitriles Anisoles Aniline and substituted anilines Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Secondary amines Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Anisole - Benzonitrile - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - Aminopyrimidine - Imidolactam - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Heteroaromatic compound - Azacycle - Secondary amine - Ether - Carbonitrile - Nitrile - Hydrocarbon derivative - Amine - Cyanide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - 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

Objetivos asociados (humanos)

ABCG2 Tchem ATP-binding cassette sub-family G member 2 (1 Activities)

Discover Target: ABCG2

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

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

Discover Target: ERBB2

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

FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)

Discover Target: FLT1

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

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 306.320 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 306.112 Da
• Monoisotopic Mass: 306.112 Da
• Topological Polar Surface Area: 80.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 438.000
• 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