3-methyl-2-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one , CAS No.537667-67-7

CAS: 537667-67-7 Cat. No.: M934463 Peso molecular: 356.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C(=O)C2=C(C3=CC=CC=C3N2)N=C1SCC(=O)N4CCCCC4
• IUPAC Name: 3-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
• InChIKey: OHTURPRJKKIEHY-UHFFFAOYSA-N
• INCHI: 1S/C18H20N4O2S/c1-21-17(24)16-15(12-7-3-4-8-13(12)19-16)20-18(21)25-11-14(23)22-9-5-2-6-10-22/h3-4,7-8,19H,2,5-6,9-11H2,1H3
• Peso molecular: 356.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyrimidines
• Alternative Parents: Indoles N-acylpiperidines Alkylarylthioethers Pyrimidones Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Pyrroles Lactams Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Indole or derivatives - N-acyl-piperidine - Pyrrolopyrimidine - Aryl thioether - Pyrimidone - Alkylarylthioether - Piperidine - Pyrimidine - Benzenoid - Heteroaromatic compound - Pyrrole - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Thioether - Sulfenyl compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Propiedades químicas y físicas

• Peso molecular: 356.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 356.131 Da
• Monoisotopic Mass: 356.131 Da
• Topological Polar Surface Area: 94.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 575.000
• 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