Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Phenylpyridines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyridines
Alternative Parents	3-pyridinecarbonitriles Aminopyridines and derivatives Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	2-phenylpyridine - 4-phenylpyridine - 3-pyridinecarbonitrile - Aminopyridine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organonitrogen compound - Organic nitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
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

3D Structure

Associated Targets(Human)

ADORA1 Tclin Adenosine receptor A1 (1 Activities)

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

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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

ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

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

Mechanisms of Action

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	271.300 g/mol
XLogP3	4.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	271.111 Da
Monoisotopic Mass	271.111 Da
Topological Polar Surface Area	62.700 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	373.000
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

Solution Calculators

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Reviews

Canonical Smiles	C1=CC=C(C=C1)C2=CC(=NC(=C2C#N)N)C3=CC=CC=C3
IUPAC Name	2-amino-4,6-diphenylpyridine-3-carbonitrile
InChIKey	YFQVSTNNJZZYLY-UHFFFAOYSA-N
INCHI	1S/C18H13N3/c19-12-16-15(13-7-3-1-4-8-13)11-17(21-18(16)20)14-9-5-2-6-10-14/h1-11H,(H2,20,21)
Isomeric SMILES	C1=CC=C(C=C1)C2=CC(=NC(=C2C#N)N)C3=CC=CC=C3
PubChem CID	668105
Molecular Weight	271.3

2-Amino-4,6-diphenylpyridine-3-carbonitrile , CAS No.4604-06-2

Specifications