Protein kinase inhibitors 1 - ≥99% , CAS No.1365986-44-2

CAS: 1365986-44-2 Cat. No.: P1295985 Molecular Weight: 383.4 PubChem CID: 132274054

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=NC=C(C=C2)C3=CC(=CNC3=O)C=C4C(=O)NC(=O)S4
• IUPAC Name: (5E)-5-[[6-oxo-5-(6-piperazin-1-ylpyridin-3-yl)-1H-pyridin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• InChIKey: YHUKWWWCNSTFHL-RIYZIHGNSA-N
• INCHI: 1S/C18H17N5O3S/c24-16-13(7-11(9-21-16)8-14-17(25)22-18(26)27-14)12-1-2-15(20-10-12)23-5-3-19-4-6-23/h1-2,7-10,19H,3-6H2,(H,21,24)(H,22,25,26)/b14-8+
• Isomeric SMILES: C1CN(CCN1)C2=NC=C(C=C2)C3=CC(=CNC3=O)/C=C/4\C(=O)NC(=O)S4
• PubChem CID: 132274054
• Molecular Weight: 383.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Bipyridines and oligopyridines Dialkylarylamines Thiazolidinediones Pyridinones Aminopyridines and derivatives 2-halopyridines N-acyl amines Imidolactams Heteroaromatic compounds Dicarboximides Organic carbonic acids and derivatives Lactams Amino acids and derivatives Sulfenyl compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Pyridinylpiperazine - Bipyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 2-halopyridine - Thiazolidinedione - Pyridinone - Aminopyridine - Imidolactam - Pyridine - N-acyl-amine - Heteroaromatic compound - Thiazolidine - Dicarboximide - Tertiary amine - Carbonic acid derivative - Lactam - Amino acid or derivatives - Azacycle - Sulfenyl compound - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 383.400 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 383.105 Da
• Monoisotopic Mass: 383.105 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 754.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1