(3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-isopropyl-2-[(methanesulfonyl) methylamino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid tert-butyl ester - ≥97% , CAS No.355806-00-7

CAS: 355806-00-7 Cat. No.: R192959 Molecular Weight: 537.64 EC Number: 609-144-4 PubChem CID: 11478210

GRADE & PURITY ≥97%

Synonyms

BCP13063 | HY-W040132 | DTXSID10467120 | tert-butyl (6E)-7-{4-(4-flurophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}(3R,5S)-3,5-dihydroxyhept-6-enoate | AMY4204 | rel-tert-butyl(3R,5S,E)-7-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmet

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BCP13063 | HY-W040132 | DTXSID10467120 | tert-butyl (6E)-7-{4-(4-flurophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}(3R, 5S)-3, 5-dihydroxyhept-6-enoate | AMY4204 | rel-tert-butyl(3R, 5S, E)-7-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmet

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197538
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197538
• Canonical Smiles: CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
• IUPAC Name: tert-butyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• InChIKey: IJHZGLLGELSZAF-OKLSWEBGSA-N
• INCHI: 1S/C26H36FN3O6S/c1-16(2)23-21(13-12-19(31)14-20(32)15-22(33)36-26(3,4)5)24(17-8-10-18(27)11-9-17)29-25(28-23)30(6)37(7,34)35/h8-13,16,19-20,31-32H,14-15H2,1-7H3/b13-12+/t19-,20-/m1/s1
• Isomeric SMILES: CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
• PubChem CID: 11478210
• Molecular Weight: 537.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Beta hydroxy acids and derivatives Fatty acid esters Fluorobenzenes Aryl fluorides Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organofluorides Carbonyl compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - Beta-hydroxy acid - Fatty acid ester - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Hydroxy acid - Fatty acyl - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Carboxylic acid ester - Secondary alcohol - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Organosulfur compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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: 537.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 537.231 Da
• Monoisotopic Mass: 537.231 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 865.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1