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

COA

Cas Number: 153437-65-1
Molecular Weight: 306.32
PubChem CID: 11312797

In stock

Item Number

D669131

Grouped product items
SKU	Size	Availability	Price	Qty
D669131-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
D669131-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

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

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	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
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
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

Associated Targets(Human)

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)

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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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	3-[(6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
INCHI	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)
InChIKey	DTUCHVRTWHBOKV-UHFFFAOYSA-N
Smiles	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#N)OC
Isomeric SMILES	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#N)OC
PubChem CID	11312797
Molecular Weight	306.32

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	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 Å²
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

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