3,6-Diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide , CAS No.361477-78-3

CAS: 361477-78-3 Cat. No.: D668665 Molecular Weight: 353.4

Synonyms

3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide | thienopyridine, 13 | 2wi5 | Oprea1_557416 | Oprea1_731549 | BDBM33225 | STK885708 | AKOS005632868 | DB08788 | PD004530 | AB00684299-01 | EN300-18224622 | SR-01000443168 | SR-01000

Storage

Room temperature

Specifications

Synonyms

3, 6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2, 3-b]pyridine-2-carboxamide | thienopyridine, 13 | 2wi5 | Oprea1_557416 | Oprea1_731549 | BDBM33225 | STK885708 | AKOS005632868 | DB08788 | PD004530 | AB00684299-01 | EN300-18224622 | SR-01000443168 | SR-01000

Storage

Room temperature

Product Properties

• ALogP: 3.2

Names and Identifiers

• Canonical Smiles: CCOC1=CC=C(C=C1)C2=C(C(=NC3=C2C(=C(S3)C(=O)N)N)N)C#N
• IUPAC Name: 3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
• InChIKey: UOPQHPBCVYHSFF-UHFFFAOYSA-N
• INCHI: 1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)
• Isomeric SMILES: CCOC1=CC=C(C=C1)C2=C(C(=NC3=C2C(=C(S3)C(=O)N)N)N)C#N
• Molecular Weight: 353.4
• Reaxy-Rn: 12259154
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12259154&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Thienopyridines Pyridinecarboxamides Thiophene carboxamides 2-heteroaryl carboxamides Phenoxy compounds Phenol ethers Alkyl aryl ethers Aminopyridines and derivatives Imidolactams Aminothiophenes Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Nitriles Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyridine - Pyridinecarboxamide - Thienopyridine - 2-heteroaryl carboxamide - Phenoxy compound - Phenol ether - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - Aminopyridine - Aminothiophene - Monocyclic benzene moiety - Benzenoid - Imidolactam - Thiophene - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Nitrile - Carbonitrile - Ether - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine 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

Associated Targets(Human)

HSP90AB1 Tchem Heat shock protein HSP 90-beta (1 Activities)

Discover Target: HSP90AB1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 353.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 353.095 Da
• Monoisotopic Mass: 353.095 Da
• Topological Polar Surface Area: 169.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 544.000
• 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