Jnj-2408068 , CAS No.317846-22-3

CAS: 317846-22-3 Cat. No.: J1349462 Molecular Weight: 394.5

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Shipped In

Ice chest + Ice pads

Specifications

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CCN)CC4=C(C=CC(=N4)C)O
• IUPAC Name: 2-[[2-[[1-(2-aminoethyl)piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
• InChIKey: RDQSNNMSDOHAPG-UHFFFAOYSA-N
• INCHI: 1S/C22H30N6O/c1-15-4-3-5-19-21(15)26-22(25-17-8-11-27(12-9-17)13-10-23)28(19)14-18-20(29)7-6-16(2)24-18/h3-7,17,29H,8-14,23H2,1-2H3,(H,25,26)
• Molecular Weight: 394.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Secondary alkylarylamines Methylpyridines Hydroxypyridines Piperidines N-substituted imidazoles Benzenoids Aminoimidazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Methylpyridine - Hydroxypyridine - Secondary aliphatic/aromatic amine - Aminoimidazole - N-substituted imidazole - Piperidine - Pyridine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Secondary amine - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Primary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 394.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 394.248 Da
• Monoisotopic Mass: 394.248 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 514.000
• 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