Bms-933043 - ≥95% , CAS No.1221973-93-8

CAS: 1221973-93-8 Cat. No.: B1268191 PubChem CID: 59286554

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

AGONIST

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN2CCC1C3(C2)CN=C(O3)NC4=CC(=NC=N4)N5C=CN=C5
• IUPAC Name: (3R)-N-(6-imidazol-1-ylpyrimidin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
• InChIKey: RLXBHTUZCPORKT-INIZCTEOSA-N
• INCHI: 1S/C16H19N7O/c1-4-22-5-2-12(1)16(9-22)8-18-15(24-16)21-13-7-14(20-10-19-13)23-6-3-17-11-23/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,18,19,20,21)/t16-/m0/s1
• Isomeric SMILES: C1CN2CCC1[C@@]3(C2)CN=C(O3)NC4=CC(=NC=N4)N5C=CN=C5
• PubChem CID: 59286554

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Quinuclidines Aminopyrimidines and derivatives Piperidines N-substituted imidazoles Imidolactams Oxazolines Heteroaromatic compounds Trialkylamines Isoureas Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azaspirodecane - Quinuclidine - Aminopyrimidine - N-substituted imidazole - Piperidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Oxazoline - Azole - Imidazole - Tertiary aliphatic amine - Tertiary amine - Isourea - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Oxacycle - Azacycle - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
• 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: 325.370 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 325.165 Da
• Monoisotopic Mass: 325.165 Da
• Topological Polar Surface Area: 80.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 507.000
• 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