KHK-IN-1 hydrochloride - ≥98% , CAS No.1303470-48-5

CAS: 1303470-48-5 Cat. No.: K1000982 Molecular Weight: 459 PubChem CID: 92044374

GRADE & PURITY ≥98%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CSC1=CC=CC=C1NC2=NC(=NC3=C2N=CN=C3NCC4CC4)N5CCNCC5.Cl
• IUPAC Name: 8-N-(cyclopropylmethyl)-4-N-(2-methylsulfanylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine;hydrochloride
• InChIKey: VKIBPWKARAEIHN-UHFFFAOYSA-N
• INCHI: 1S/C21H26N8S.ClH/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29;/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28);1H
• Isomeric SMILES: CSC1=CC=CC=C1NC2=NC(=NC3=C2N=CN=C3NCC4CC4)N5CCNCC5.Cl
• PubChem CID: 92044374
• Molecular Weight: 459

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: Thiophenol ethers Dialkylarylamines Aniline and substituted anilines Aminopyrimidines and derivatives Alkylarylthioethers Imidolactams Heteroaromatic compounds Sulfenyl compounds Dialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Thiophenol ether - Dialkylarylamine - Aniline or substituted anilines - Aryl thioether - Aminopyrimidine - Alkylarylthioether - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Azacycle - Secondary aliphatic amine - Secondary amine - Thioether - Sulfenyl compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Hydrochloride - Amine - Hydrocarbon derivative - 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: 459.000 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 458.177 Da
• Monoisotopic Mass: 458.177 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 543.000
• 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