SPOP-IN-6b - ≥99% , CAS No.2136270-20-5

CAS: 2136270-20-5 Cat. No.: S1277810 PubChem CID: 127244279

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC=CC=C4)C(=O)NCCCN5CCOCC5
• IUPAC Name: 6-imino-11-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• InChIKey: RYTGHNMOSCSWJT-UHFFFAOYSA-N
• INCHI: 1S/C28H32N6O3/c1-20-7-5-13-34-25(20)31-26-23(28(34)36)19-22(24(29)33(26)14-10-21-8-3-2-4-9-21)27(35)30-11-6-12-32-15-17-37-18-16-32/h2-5,7-9,13,19,29H,6,10-12,14-18H2,1H3,(H,30,35)
• Isómeros SMILES: CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC=CC=C4)C(=O)NCCCN5CCOCC5
• PubChem CID: 127244279

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridopyrimidines
      • Subclass Pyrido[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridopyrimidines
• Subclass: Pyrido[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrido[2,3-d]pyrimidines
• Alternative Parents: Pyridinecarboxylic acids and derivatives Pyrimidones N-acyl amines Morpholines Imidolactams Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Trialkylamines Lactams Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido[2,3-d]pyrimidine - Pyridine carboxylic acid or derivatives - Pyrimidone - Imidolactam - Benzenoid - Pyrimidine - Pyridine - Oxazinane - N-acyl-amine - Morpholine - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Lactam - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrido[2,3-d]pyrimidines. These are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position.
• 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: 500.600 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 500.254 Da
• Monoisotopic Mass: 500.254 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 1090.000
• 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