Linagliptin Impurity G - ≥95% , CAS No.668270-11-9

CAS: 668270-11-9 Cat. No.: L1316868 EG-Nummer: 195-469-2 PubChem CID: 25191889

QUALITÄT & REINHEIT ≥95%

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

IUPAC Name

8-[(3S)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

InChIKey

LTXREWYXXSTFRX-KRWDZBQOSA-N

INCHI

1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m0/s1

Isomere SMILES

CC#CCN1C2=C(N=C1N3CCC[C@@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

Alternative CAS-Nummer

668270-11-9

PubChem CID

25191889

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: Quinazolines 6-oxopurines Alkaloids and derivatives Dialkylarylamines Pyrimidones Aminopiperidines N-substituted imidazoles Aminoimidazoles Benzenoids Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - Diazanaphthalene - 6-oxopurine - Purinone - Quinazoline - Alkaloid or derivatives - Dialkylarylamine - 3-aminopiperidine - Pyrimidone - Aminoimidazole - N-substituted imidazole - Piperidine - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Azole - Imidazole - Urea - Lactam - Azacycle - Hydrocarbon derivative - Amine - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Primary amine - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 472.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 472.234 Da
• Monoisotopic Mass: 472.234 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 885.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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