Bms-488043 - ≥98% , CAS No.452296-83-2

CAS: 452296-83-2 Cat. No.: B1354010 PubChem CID: 507806

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)OC
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
• InChIKey: DBPMWRYLTBNCCE-UHFFFAOYSA-N
• INCHI: 1S/C22H22N4O5/c1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3
• Isomeric SMILES: COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)OC
• Alternate CAS: 857500-24-4,452296-83-2
• PubChem CID: 507806
• MeSH Entry Terms: 1,2-ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-(4,7-dimethoxy-1H-pyrrolo(2,3-c)pyridin-3-yl)-;1-(4-benzoyl-1-piperazinyl)-2-(4,7-dimethoxy-1H-pyrrolo(2,3-c)pyridin-3-yl)-1,2-ethanedione;BMS-488043

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Benzamides Benzoyl derivatives Aryl ketones Alkyl aryl ethers Substituted pyrroles Pyridines and derivatives Piperazines Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Pyrrolopyridine - Benzoyl - Aryl ketone - Alkyl aryl ether - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Pyridine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Tertiary carboxylic acid amide - Ketone - Carboxamide group - Ether - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 422.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 422.159 Da
• Monoisotopic Mass: 422.159 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 675.000
• 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