tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methanesulfonamido-6-(propan-2-yl)pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase ID: 163422
• Molecular Formular: C28H38FN3O6S
• Molecular Mass: 563.6812232
• Monoisotopic Mass: 563.24653517
• SMILES: n1c(nc(c(c1c1ccc(cc1)F)/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C)C(C)C)NS(=O)(=O)C
• Canonical SMILES: O=C(OC(C)(C)C)C[C@H]1C[C@@H](/C=C/c2c(nc(nc2c2ccc(cc2)F)NS(=O)(=O)C)C(C)C)OC(O1)(C)C
• InChI: InChI=1S/C28H38FN3O6S/c1-17(2)24-22(25(18-9-11-19(29)12-10-18)31-26(30-24)32-39(8,34)35)14-13-20-15-21(37-28(6,7)36-20)16-23(33)38-27(3,4)5/h9-14,17,20-21H,15-16H2,1-8H3,(H,30,31,32)/b14-13+/t20-,21-/m1/s1
• InChIKey: POGQSTILWBTFOJ-SVKRATOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methanesulfonamido-6-(propan-2-yl)pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-isopropyl-2-methanesulfonamidopyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• Synonyms: (4R,6S)-6-[(1E)-2-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester; tert-Butyl-7-[4-(4-fluorophenyl)-6-isopropyl-2-mesylaminopyrimidin-5-yl]-(3R,5S)-isopropylidine-(E)-6-heptenoate

Database IDs

• CAS Number: 371775-73-4
• PubChem SID: 162257557
• PubChem CID: 71314428

CALCULATED PROPERTIES

• Acid pKa: 6.4035378
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.5566006
• LogD (pH = 7.4): 3.8919976
• Log P: 4.6015625
• Molar Refractivity: 147.3233 cm^3
• Polarizability: 58.807323 Å^3
• Polar Surface Area: 116.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 96-98°C

Safety Information

• Storage Condition: Refrigerator