Amuvatinib Hydrochloride , CAS No.1055986-67-8

CAS: 1055986-67-8 Cat. No.: A1003315 PubChem CID: 16058702

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=NC=NC3=C2OC4=CC=CC=C43)C(=S)NCC5=CC6=C(C=C5)OCO6.Cl
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;hydrochloride
• InChIKey: IKQFRXPMBGQJGE-UHFFFAOYSA-N
• INCHI: 1S/C23H21N5O3S.ClH/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21;/h1-6,11,13H,7-10,12,14H2,(H,24,32);1H
• Isomeric SMILES: C1CN(CCN1C2=NC=NC3=C2OC4=CC=CC=C43)C(=S)NCC5=CC6=C(C=C5)OCO6.Cl
• Alternate CAS: 1055986-67-8
• PubChem CID: 16058702

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: N-arylpiperazines
• Alternative Parents: Benzofurans Benzodioxoles Dialkylarylamines Aminopyrimidines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Furans Thioureas Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Benzodioxole - Benzofuran - Dialkylarylamine - Aminopyrimidine - Pyrimidine - Benzenoid - Imidolactam - Furan - Heteroaromatic compound - Thiourea - Oxacycle - Acetal - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 484.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 483.113 Da
• Monoisotopic Mass: 483.113 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 678.000
• 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: 2

XLogP3