Leniolisib Phosphate - ≥99% , CAS No.1354691-97-6

CAS: 1354691-97-6 Cat. No.: L1240000 Molecular Weight: 548.5

GRADE & PURITY ≥99%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCC(=O)N1CC[C@@H](C1)NC2=NC=NC3=C2CN(CC3)C4=CC(=C(N=C4)OC)C(F)(F)F.OP(=O)(O)O
• IUPAC Name: 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one;phosphoric acid
• InChIKey: XXEDEGOAYSGNPS-ZOWNYOTGSA-N
• INCHI: 1S/C21H25F3N6O2.H3O4P/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14;1-5(2,3)4/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28);(H3,1,2,3,4)/t13-;/m0./s1
• Molecular Weight: 548.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridopyrimidines
• Alternative Parents: Dialkylarylamines N-acylpyrrolidines Alkyl aryl ethers Aralkylamines Aminopyrimidines and derivatives Aminopyridines and derivatives Organic phosphoric acids and derivatives Imidolactams Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Alkyl fluorides Hydrocarbon derivatives Carbonyl compounds Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - N-acylpyrrolidine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Aminopyridine - Aminopyrimidine - Aralkylamine - Organic phosphoric acid derivative - Imidolactam - Pyridine - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Tertiary amine - Carboxylic acid derivative - Azacycle - Ether - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. 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: 548.500 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 5
• Exact Mass: 548.176 Da
• Monoisotopic Mass: 548.176 Da
• Topological Polar Surface Area: 161.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 703.000
• 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: 2

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