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N-(4-((4-Chloro-6-((5-methyl-1H-pyrazol-3-yl)amino)pyrimidin-2-yl)thio)phenyl)cyclopropanecarboxamide - ≥95%, high purity , CAS No.639090-55-4
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organosulfur compounds
Class
Thioethers
Subclass
Aryl thioethers
Intermediate Tree Nodes
Not available
Direct Parent
Diarylthioethers
Alternative Parents
Anilides Thiophenol ethers N-arylamides Aminopyrimidines and derivatives Halopyrimidines Aryl chlorides Cyclopropanecarboxylic acids and derivatives Imidolactams Pyrazoles Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Secondary amines Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organochlorides Organic oxides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Diarylthioether - Anilide - N-arylamide - Thiophenol ether - Aminopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Cyclopropanecarboxylic acid or derivatives - Imidolactam - Benzenoid - Pyrimidine - Azole - Heteroaromatic compound - Pyrazole - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Secondary amine - Sulfenyl compound - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organohalogen compound - Organochloride - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl 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
N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
INCHI
InChI=1S/C18H17ClN6OS/c1-10-8-16(25-24-10)22-15-9-14(19)21-18(23-15)27-13-6-4-12(5-7-13)20-17(26)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,20,26)(H2,21,22,23,24,25)
InChIKey
ULVNROIYQBQKBP-UHFFFAOYSA-N
Smiles
CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)Cl
Isomeric SMILES
CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)Cl
PubChem CID
24747174
Molecular Weight
400.9
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
400.900 g/mol
XLogP3
4.100
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
6
Exact Mass
400.087 Da
Monoisotopic Mass
400.087 Da
Topological Polar Surface Area
121.000 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
516.000
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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