DprE1-IN-2 - ≥99% , CAS No.1615713-87-5

CAS: 1615713-87-5 Cat. No.: D1327529 PubChem CID: 90467014

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C(=CN2CC3=C(C(=NC=N3)N(C)C)C)C(=O)NCCO)N=C1
• IUPAC Name: 1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
• InChIKey: BLNAAWXUNQHVNT-UHFFFAOYSA-N
• INCHI: 1S/C19H24N6O2/c1-12-7-16-17(21-8-12)14(19(27)20-5-6-26)9-25(16)10-15-13(2)18(24(3)4)23-11-22-15/h7-9,11,26H,5-6,10H2,1-4H3,(H,20,27)
• Isomeric SMILES: CC1=CC2=C(C(=CN2CC3=C(C(=NC=N3)N(C)C)C)C(=O)NCCO)N=C1
• PubChem CID: 90467014

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Pyridinecarboxamides Pyrrole carboxamides N-acylethanolamines Dialkylarylamines Methylpyridines Aminopyrimidines and derivatives Substituted pyrroles Imidolactams Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinecarboxamide - Pyrrolopyridine - N-acylethanolamine - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Dialkylarylamine - Methylpyridine - Aminopyrimidine - Imidolactam - Substituted pyrrole - Pyridine - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Alkanolamine - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Organic oxide - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 368.400 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 368.196 Da
• Monoisotopic Mass: 368.196 Da
• Topological Polar Surface Area: 96.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 505.000
• 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