WAY-639418 - ≥98% , CAS No.643042-43-7

CAS: 643042-43-7 Cat. No.: W417814 Summenformel: C₁₇H₁₆ClN₅ Molekulargewicht: 325.8 PubChem CID: 4878313

GRADE & PURITY ≥98%

Synonyms

7-Chloro-4-(4-(pyrimidin-2-yl)piperazin-1-yl)quinoline | HMS1735E11 | ZINC3335629

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

CCR5 receptor antagonist

Specifications

Synonyme

7-Chloro-4-(4-(pyrimidin-2-yl)piperazin-1-yl)quinoline | HMS1735E11 | ZINC3335629

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

ALogP

3.214

Rotationsfähige Bindung

2

Namen und Kennungen

Pubchem Sid

504763159

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763159

Kanonisches Lächeln

C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C4=NC=CC=N4

IUPAC Name

7-chloro-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline

InChIKey

WFBQKKNGRBFJMC-UHFFFAOYSA-N

INCHI

1S/C17H16ClN5/c18-13-2-3-14-15(12-13)19-7-4-16(14)22-8-10-23(11-9-22)17-20-5-1-6-21-17/h1-7,12H,8-11H2

Isomere SMILES

C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C4=NC=CC=N4

PubChem CID

4878313

Molekulargewicht

325.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Chloroquinolines 4-aminoquinolines Dialkylarylamines Aminopyrimidines and derivatives Aminopyridines and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Aminoquinoline - 4-aminoquinoline - Haloquinoline - Chloroquinoline - Quinoline - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyridine - Aminopyrimidine - Benzenoid - Pyrimidine - Pyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Tertiary amine - Azacycle - Amine - Organohalogen compound - Organochloride - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 325.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 325.109 Da
• Monoisotopic Mass: 325.109 Da
• Topological Polar Surface Area: 45.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 381.000
• 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