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

• ChemBase ID: 163421
• Molecular Formular: C25H34FN3O6S
• Molecular Mass: 523.6173632
• Monoisotopic Mass: 523.21523504
• SMILES: n1c(nc(c(c1c1ccc(cc1)F)/C=C/[C@H](C[C@H](CC(=O)OC(C)(C)C)O)O)C(C)C)NS(=O)(=O)C
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)OC(C)(C)C)O)/C=C/c1c(nc(nc1c1ccc(cc1)F)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C25H34FN3O6S/c1-15(2)22-20(12-11-18(30)13-19(31)14-21(32)35-25(3,4)5)23(16-7-9-17(26)10-8-16)28-24(27-22)29-36(6,33)34/h7-12,15,18-19,30-31H,13-14H2,1-6H3,(H,27,28,29)/b12-11+/t18-,19-/m1/s1
• InChIKey: RRCVZPNTIPVSTE-MCBHFWOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-methanesulfonamido-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-methanesulfonamidopyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• Synonyms: (3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic Acid 1,1-Dimethylethyl Ester; tert-Butyl-7-[4-(4-fluorophenyl)-6-isopropyl-2-mesylaminopyrimidin-5-yl]-(3R,5S)-dihydroxy-(E)-6-heptenoate

Database IDs

• CAS Number: 1283766-30-2
• PubChem SID: 162257556
• PubChem CID: 29975322

CALCULATED PROPERTIES

• Acid pKa: 6.4036517
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.8541873
• LogD (pH = 7.4): 2.1896162
• Log P: 2.8991382
• Molar Refractivity: 135.1163 cm^3
• Polarizability: 53.880596 Å^3
• Polar Surface Area: 138.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-White Solid