boditrectinib - Moligand™, ≥98% , CAS No.1940165-80-9

CAS: 1940165-80-9 Cat. No.: B608180 Molecular Weight: 438.47 PubChem CID: 121395201

GRADE & PURITY Moligand™, ≥98%

Synonyms

1940165-80-9 | SCHEMBL17820893 | (R,E)-3-(5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-1-(piperazin-1-yl)prop-2-en-1-one | (E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1940165-80-9 | SCHEMBL17820893 | (R, E)-3-(5-(2-(2, 5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1, 5-a]pyrimidin-3-yl)-1-(piperazin-1-yl)prop-2-en-1-one | (E)-3-[5-[(2R)-2-(2, 5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1, 5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-

Specifications & Purity

Moligand™, ≥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.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C[C@@H](N(C1)c1nc2c(cnn2cc1)/C=C/C(=O)N1CCNCC1)c1c(ccc(c1)F)F
• IUPAC Name: (E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one
• InChIKey: BQFYCHBYISNPFW-SQZHUTIHSA-N
• INCHI: 1S/C23H24F2N6O/c24-17-4-5-19(25)18(14-17)20-2-1-10-30(20)21-7-11-31-23(28-21)16(15-27-31)3-6-22(32)29-12-8-26-9-13-29/h3-7,11,14-15,20,26H,1-2,8-10,12-13H2/b6-3+/t20-/m1/s1
• Isomeric SMILES: C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)/C=C/C(=O)N4CCNCC4)C5=C(C=CC(=C5)F)F
• PubChem CID: 121395201
• Molecular Weight: 438.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Pyrazolo[1,5-a]pyrimidines Dialkylarylamines Fluorobenzenes Aralkylamines Aminopyrimidines and derivatives Piperazines N-acyl amines Imidolactams Hydropyrimidines Tertiary carboxylic acid amides Pyrroles Pyrazoles Heteroaromatic compounds Amino acids and derivatives Vinyl fluorides Propargyl-type 1,3-dipolar organic compounds Hydrazones Fluoroalkenes Dialkylamines Carboximidamides Azacyclic compounds Amidines Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyrrolidine - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aralkylamine - Halobenzene - Fluorobenzene - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Piperazine - N-acyl-amine - 1,2-dihydropyrimidine - Hydropyrimidine - 1,4-diazinane - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Pyrazole - Azole - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Fluoroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl halide - Vinyl fluoride - Secondary amine - Hydrazone - Secondary aliphatic amine - Carboxylic acid derivative - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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