BMS-986299 - Moligand™, ≥98% , CAS No.2242952-69-6

CAS: 2242952-69-6 Cat. No.: B420002 Molecular Weight: 349.39 PubChem CID: 137498152

GRADE & PURITY Moligand™, ≥98%

Synonyms

N-((4-Amino-7-(1H-pyrazol-3-yl)-1H-imidazo[4,5-c]quinolin-2-yl)methyl)-N-ethylacetamide | SCHEMBL20741479 | AKOS040759873 | compound 112 [WO2018152396A1] | GTPL11509 | UNII-VS58MO4P47 | Acetamide, N-((4-amino-7-(1H-pyrazol-3-yl)-3H-imidazo(4,5-C)quinolin-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-((4-Amino-7-(1H-pyrazol-3-yl)-1H-imidazo[4, 5-c]quinolin-2-yl)methyl)-N-ethylacetamide | SCHEMBL20741479 | AKOS040759873 | compound 112 [WO2018152396A1] | GTPL11509 | UNII-VS58MO4P47 | Acetamide, N-((4-amino-7-(1H-pyrazol-3-yl)-3H-imidazo(4, 5-C)quinolin-

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Action Type

AGONIST

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488203023
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488203023
• Canonical Smiles: CCN(CC1=NC2=C(N1)C(=NC3=C2C=CC(=C3)C4=CC=NN4)N)C(=O)C
• IUPAC Name: N-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylacetamide
• InChIKey: UHNRLQRZRNKOKU-UHFFFAOYSA-N
• INCHI: 1S/C18H19N7O/c1-3-25(10(2)26)9-15-22-16-12-5-4-11(13-6-7-20-24-13)8-14(12)21-18(19)17(16)23-15/h4-8H,3,9H2,1-2H3,(H2,19,21)(H,20,24)(H,22,23)
• Isomeric SMILES: CCN(CC1=NC2=C(N1)C(=NC3=C2C=CC(=C3)C4=CC=NN4)N)C(=O)C
• Alternate CAS: 2242952-69-6
• PubChem CID: 137498152
• Molecular Weight: 349.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Imidazoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Imidazoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazoquinolines
• Alternative Parents: Phenylimidazoles Imidazo-[4,5-c]pyridines Methylpyridines 2-halopyridines Imidolactams Benzenoids Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Acetamides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Hydrazones Carboximidamides Azacyclic compounds Amidines Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazoquinoline - 4-phenylimidazole - Imidazo-[4,5-c]pyridine - Imidazopyridine - 2-halopyridine - Methylpyridine - Imidolactam - Benzenoid - Pyridine - Heteroaromatic compound - Acetamide - Tertiary carboxylic acid amide - Pyrazole - Imidazole - Azole - Carboxamide group - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Hydrazone - Carboxylic acid derivative - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazoquinolines. These are aromatic heterocyclic compounds containing an imidazole ring fused to a quinoline ring system. In some configurations, the imidazole ring shares a nitrogen atom with the quinoline moiety.
• 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

• Solubility: DMSO：70mg/mL（200.35mM）；Ethanol: insoluble；H2O: 9mg/mL（25.76mM）
• Molecular Weight: 349.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 349.165 Da
• Monoisotopic Mass: 349.165 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 518.000
• 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