2-[4-(2-Aminoethoxy)anilino]-8-(2-bicyclo[2.2.1]heptanyl)pyrido[2,3-d]pyrimidin-7-one - ≥98% , CAS No.1430218-51-1

CAS: 1430218-51-1 Cat. No.: A1276476 PubChem CID: 89510076

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC2CC1CC2N3C(=O)C=CC4=CN=C(N=C43)NC5=CC=C(C=C5)OCCN
• IUPAC Name: 2-[4-(2-aminoethoxy)anilino]-8-(2-bicyclo[2.2.1]heptanyl)pyrido[2,3-d]pyrimidin-7-one
• InChIKey: RCSLGYIVHUXZCI-UHFFFAOYSA-N
• INCHI: 1S/C22H25N5O2/c23-9-10-29-18-6-4-17(5-7-18)25-22-24-13-16-3-8-20(28)27(21(16)26-22)19-12-14-1-2-15(19)11-14/h3-8,13-15,19H,1-2,9-12,23H2,(H,24,25,26)
• Isomeric SMILES: C1CC2CC1CC2N3C(=O)C=CC4=CN=C(N=C43)NC5=CC=C(C=C5)OCCN
• PubChem CID: 89510076

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Pyrido[2,3-d]pyrimidines Phenoxy compounds Phenol ethers Aniline and substituted anilines Pyridinones Aminopyrimidines and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactams Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido[2,3-d]pyrimidine - Aromatic monoterpenoid - Pyridopyrimidine - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - Aminopyrimidine - Pyridinone - Monocyclic benzene moiety - Pyridine - Benzenoid - Pyrimidine - Heteroaromatic compound - Lactam - Azacycle - Ether - Organoheterocyclic compound - Primary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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: 391.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 391.201 Da
• Monoisotopic Mass: 391.201 Da
• Topological Polar Surface Area: 93.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 620.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1