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TPA-023B - 97%, high purity , CAS No.425377-76-0
Basic Description
Synonyms
SCHEMBL1081801 | 2',6-Difluoro-5'-(3-(2-hydroxypropan-2-yl)imidazo[1,2-b][1,2,4]triazin-7-yl)-[1,1'-biphenyl]-2-carbonitrile | AS-35138 | 6,2''-Difluoro-5''-[3-(1-hydroxy-1-methyl-ethyl)-imidazo[1,2-b][1,2,4]triazin-7-yl]-biphenyl-2-carbonitrile | 6,2''-d
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Biphenyls and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Biphenylcarbonitriles
Alternative Parents
Phenylimidazoles Imidazo[1,2-a][1,2,4]triazines Benzonitriles Fluorobenzenes N-substituted imidazoles Aryl fluorides 1,2,4-triazines Tertiary alcohols Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Biphenylcarbonitrile - 4-phenylimidazole - 5-phenylimidazole - Imidazo[1,2-a][1,2,4]triazine - Benzonitrile - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - 1,2,4-triazine - Triazine - N-substituted imidazole - Azole - Heteroaromatic compound - Tertiary alcohol - Imidazole - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.
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
3-fluoro-2-[2-fluoro-5-[3-(2-hydroxypropan-2-yl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl]benzonitrile
INCHI
InChI=1S/C21H15F2N5O/c1-21(2,29)18-11-26-28-17(10-25-20(28)27-18)12-6-7-15(22)14(8-12)19-13(9-24)4-3-5-16(19)23/h3-8,10-11,29H,1-2H3
InChIKey
PCZLQMGFNUNVOM-UHFFFAOYSA-N
Smiles
CC(C)(C1=NC2=NC=C(N2N=C1)C3=CC(=C(C=C3)F)C4=C(C=CC=C4F)C#N)O
Isomeric SMILES
CC(C)(C1=NC2=NC=C(N2N=C1)C3=CC(=C(C=C3)F)C4=C(C=CC=C4F)C#N)O
PubChem CID
9865233
Molecular Weight
391.382
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
391.400 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
3
Exact Mass
391.124 Da
Monoisotopic Mass
391.124 Da
Topological Polar Surface Area
87.100 Ų
Heavy Atom Count
29
Formal Charge
0
Complexity
640.000
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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