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1-(6-Cyano-3-pyridylcarbonyl)-5',8'-difluorospiro[piperidine-4,2'(1'H)-quinazoline]-4'-amine , CAS No.C669026
Molecular Weight: 382.4
PubChem CID:
9886249
Basic Description
Synonyms
AR-C102222 | 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE | 5-(4'-Amino-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazoline]-1-carbonyl)picolinonitrile | 5-(4-Amino-5,8-difluorospiro[1H-quinazoline-2,4'-pip
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazanaphthalenes
Subclass
Benzodiazines
Intermediate Tree Nodes
Quinazolines
Direct Parent
Quinazolinamines
Alternative Parents
Pyridinecarboxylic acids and derivatives N-acylpiperidines Secondary alkylarylamines Aryl fluorides Benzenoids Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxamidines Carboximidamides Nitriles Organooxygen compounds Organofluorides Hydrocarbon derivatives Organic oxides Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Quinazolinamine - N-acyl-piperidine - Pyridine carboxylic acid or derivatives - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Piperidine - Imidolactam - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Secondary amine - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Amine - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - 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.
Associated Targets(Human)
Associated Targets(non-human)
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
5-(4-amino-5,8-difluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbonyl)pyridine-2-carbonitrile
INCHI
InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
InChIKey
GIZYIOOBBUHOBS-UHFFFAOYSA-N
Smiles
C1CN(CCC12NC3=C(C=CC(=C3C(=N2)N)F)F)C(=O)C4=CN=C(C=C4)C#N
Isomeric SMILES
C1CN(CCC12NC3=C(C=CC(=C3C(=N2)N)F)F)C(=O)C4=CN=C(C=C4)C#N
PubChem CID
9886249
Molecular Weight
382.4
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
382.400 g/mol
XLogP3
1.200
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
1
Exact Mass
382.135 Da
Monoisotopic Mass
382.135 Da
Topological Polar Surface Area
107.000 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
698.000
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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