N-[2-(morpholin-4-yl)ethyl]-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine , CAS No.477226-03-2

CAS: 477226-03-2 Cat. No.: N928275 Molecular Weight: 399.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1CCNC2=C3C(=CN(C3=NC=N2)C4=CC=CC=C4)C5=CC=CC=C5
• IUPAC Name: N-(2-morpholin-4-ylethyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
• InChIKey: OAVXTLATNMJBFB-UHFFFAOYSA-N
• INCHI: 1S/C24H25N5O/c1-3-7-19(8-4-1)21-17-29(20-9-5-2-6-10-20)24-22(21)23(26-18-27-24)25-11-12-28-13-15-30-16-14-28/h1-10,17-18H,11-16H2,(H,25,26,27)
• Molecular Weight: 399.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Pyrrolo[2,3-d]pyrimidines Secondary alkylarylamines Aminopyrimidines and derivatives Morpholines Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyrrole - 1-phenylpyrrole - Pyrrolo[2,3-d]pyrimidine - Pyrrolopyrimidine - Aminopyrimidine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Morpholine - Oxazinane - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Secondary amine - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 399.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 399.206 Da
• Monoisotopic Mass: 399.206 Da
• Topological Polar Surface Area: 55.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 516.000
• 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