Desmethyl SCH 442416 - ≥95% , CAS No.188112-92-7

CAS: 188112-92-7 Cat. No.: D1287397 PubChem CID: 10362099

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=COC(=C1)C2=NN3C(=N2)C4=C(N=C3N)N(N=C4)CCCC5=CC=C(C=C5)O
• IUPAC Name: 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenol
• InChIKey: AXDUXMMFIPBLRQ-UHFFFAOYSA-N
• INCHI: 1S/C19H17N7O2/c20-19-23-17-14(18-22-16(24-26(18)19)15-4-2-10-28-15)11-21-25(17)9-1-3-12-5-7-13(27)8-6-12/h2,4-8,10-11,27H,1,3,9H2,(H2,20,23)
• Isomeric SMILES: C1=COC(=C1)C2=NN3C(=N2)C4=C(N=C3N)N(N=C4)CCCC5=CC=C(C=C5)O
• PubChem CID: 10362099

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Pyrazolo[3,4-d]pyrimidines Aminopyrimidines and derivatives 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Triazoles Pyrazoles Heteroaromatic compounds Furans Oxacyclic compounds Azacyclic compounds Primary amines Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[3,4-d]pyrimidine - Triazolopyrimidine - Pyrazolopyrimidine - Aminopyrimidine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Azole - Heteroaromatic compound - Furan - 1,2,4-triazole - Triazole - Pyrazole - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. 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

Chemical and Physical Properties

• Molecular Weight: 375.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 375.144 Da
• Monoisotopic Mass: 375.144 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 532.000
• 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