tert-butyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

• ChemBase ID: 796368
• Molecular Formular: C26H36FN3O6S
• Molecular Mass: 537.6439432
• Monoisotopic Mass: 537.23088511
• SMILES: C(=O)(C[C@@H](C[C@@H](/C=C/c1c(nc(nc1C(C)C)N(C)S(=O)(=O)C)c1ccc(cc1)F)O)O)OC(C)(C)C
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)OC(C)(C)C)O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C
• InChI: 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
• InChIKey: IJHZGLLGELSZAF-OKLSWEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• IUPAC Traditional name: tert-butyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• Synonyms: (3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-isopropyl-2-[(Methanesulfonyl) MethylaMino]pyriMidin-5-yl]-3,5-dihydroxyhept-6-enoic acid tert-butyl ester

Database IDs

• CAS Number: 355806-00-7

CALCULATED PROPERTIES

• Acid pKa: 14.543983
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.1228142
• LogD (pH = 7.4): 3.1228142
• Log P: 3.1228142
• Molar Refractivity: 140.013 cm^3
• Polarizability: 55.71473 Å^3
• Polar Surface Area: 129.92 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%