5-bromo-3-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridyl]amino]-1-methyl-pyridin-2-one - ≥97% , CAS No.1433990-42-1

CAS: 1433990-42-1 Cat. No.: B629198 Molecular Weight: 448.36 PubChem CID: 86683765

GRADE & PURITY ≥97%

Synonyms

1433990-42-1 | 5-bromo-3-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridyl]amino]-1-methyl-pyridin-2-one | MFCD32708822 | 5-Bromo-3-((5-(2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-yl)amino)-1-methylpyridin-2(1H)-one | 5-bromo-3-[[5-[2,2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1433990-42-1 | 5-bromo-3-[[5-[2, 2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridyl]amino]-1-methyl-pyridin-2-one | MFCD32708822 | 5-Bromo-3-((5-(2, 2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-yl)amino)-1-methylpyridin-2(1H)-one | 5-bromo-3-[[5-[2, 2

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(CN(CCN1C2=CN=C(C=C2)NC3=CC(=CN(C3=O)C)Br)C4COC4)C
• IUPAC Name: 5-bromo-3-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl]amino]-1-methylpyridin-2-one
• InChIKey: BRLHXSOZWYDUGT-UHFFFAOYSA-N
• INCHI: 1S/C20H26BrN5O2/c1-20(2)13-25(16-11-28-12-16)6-7-26(20)15-4-5-18(22-9-15)23-17-8-14(21)10-24(3)19(17)27/h4-5,8-10,16H,6-7,11-13H2,1-3H3,(H,22,23)
• Isomeric SMILES: CC1(CN(CCN1C2=CN=C(C=C2)NC3=CC(=CN(C3=O)C)Br)C4COC4)C
• PubChem CID: 86683765
• Molecular Weight: 448.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Dialkylarylamines Aminopyridines and derivatives Pyridinones Dihydropyridines N-alkylpiperazines Aryl bromides Imidolactams Heteroaromatic compounds Trialkylamines Oxetanes Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminopyridine - Dihydropyridine - Pyridinone - N-alkylpiperazine - Imidolactam - Aryl bromide - Aryl halide - Pyridine - Hydropyridine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Oxetane - Lactam - Oxacycle - Azacycle - Dialkyl ether - Ether - Organic oxide - Organohalogen compound - Organobromide - Organonitrogen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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: 448.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 447.127 Da
• Monoisotopic Mass: 447.127 Da
• Topological Polar Surface Area: 60.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 676.000
• 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