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Potassium Carbonate → 4-(1-(4-Cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl)piperidin-4-yl)benzonitrile

HRID 541389
Notes
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Reaction equation

HRID 541389 reaction equation
Br[CH2:2][C:3]([C:5]1[C:6]([CH:28]2[CH2:31][CH2:30][CH2:29]2)=[CH:7][C:8]([CH3:27])=[C:9]([CH:26]=1)[C:10]([N:12]1[CH2:17][CH2:16][CH:15]([C:18]2[CH:25]=[CH:24][C:21]([C:22]#[N:23])=[CH:20][CH:19]=2)[CH2:14][CH2:13]1)=[O:11])=O.Cl.[C:33](=[NH:37])([NH2:36])[CH2:34][CH3:35].C(=O)([O-])[O-].[K+].[K+]>CC#N>[CH:28]1([C:6]2[C:5]([C:3]3[NH:36][C:33]([CH2:34][CH3:35])=[N:37][CH:2]=3)=[CH:26][C:9]([C:10]([N:12]3[CH2:17][CH2:16][CH:15]([C:18]4[CH:25]=[CH:24][C:21]([C:22]#[N:23])=[CH:20][CH:19]=4)[CH2:14][CH2:13]3)=[O:11])=[C:8]([CH3:27])[CH:7]=2)[CH2:31][CH2:30][CH2:29]1
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

5

Reactant 3

HCID 11430Potassium CarbonateHCID 12301253Propionimidamide hydrochlorideHCID 866725414-(1-(5-(2-Bromoacetyl)-4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl)benzonitrile2×

Product 1

HCID 682885964-(1-(4-Cyclobutyl-5-(2-ethyl-1H-imidazol-5-yl)-2-methylbenzoyl)piperidin-4-yl)benzonitrileYield 45.2%

Reagents, catalysts & solvents 1

HCID 6342
Acetonitrile
Solvent

Conditions

Temperature
80 °C

Procedure

To a round-bottom flask, which was purged and maintained with an inert atmosphere of nitrogen, was added a solution of 4-(1-(5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl)benzonitrile (compound 235.2, 100 mg, 0.210 mmol, 1.00 equiv) in CH3CN (5 mL). Propionimidamide hydrochloride (22.8 mg, 1.00 equiv) and potassium carbonate (86.6 mg, 0.63 mmol, 3.00 equiv) were added to the reaction. The resulting solution was stirred for 3 h at 80° C., then cooled to room temperature and concentrated in vacuo. The residue was dissolved in 20 mL of water. The mixture was extracted with 2×20 mL of ethyl acetate and the combined organic layers were dried over anhydrous sodium sulfate and concentrated in vacuo. The crude product (˜100 mg) was purified by Prep-HPLC with the following conditions (1#-Pre-HPLC-001(SHIMADZU)): Column, SunFire Prep C18, 19*150 mm 5 um; mobile phase, water with 0.05% TFA and CH3CN (29.0% CH3CN up to 43.0% in 7 min, up to 100.0% in 3 min, down to 29.0% in 2 min); Detector, Waters 2489 254&220 nm. The fractions containing pure compound were combined and lyophilized to yield 43 mg (44%) of the title compound as a white solid. m/z (ES+) 453 (M+H)+. 1H NMR (300 MHz, CD3OD): δ 7.68 (d with fine structure, J=7.8 Hz, 2H), 7.56-7.53 (m, 4H), 7.30 and 7.20 (2 singlets, amide rotamers, Ar—H, 1H), ˜4.9 (1H partially obscured by water peak), 3.84-3.70 (m, 1H), 3.70-3.53 (m, 1H), 3.33-3.19 (m, 1H partially obscured by methanol solvent peak), 3.13-2.92 (m, 4H), 2.48 & 2.38 (2 singlets, amide rotamers, Ar—CH3, 3H), 2.29-2.11 (m, 4H), 2.11-1.93 (m, 2H), 1.93-1.72 (m, 3H), 1.72-1.53 (m, 1H), 1.45 (t, 3H).

Workup

  1. customTo a round-bottom flask, which was purged
  2. temperaturemaintained with an inert atmosphere of nitrogen
  3. temperaturecooled to room temperature
  4. concentrationconcentrated in vacuo
  5. dissolutionThe residue was dissolved in 20 mL of water
  6. extractionThe mixture was extracted with 2×20 mL of ethyl acetate
  7. dry with materialthe combined organic layers were dried over anhydrous sodium sulfate
  8. concentrationconcentrated in vacuo
  9. customThe crude product (˜100 mg) was purified by Prep-HPLC with the following conditions (1#-Pre-HPLC-001(SHIMADZU))
  10. waitmobile phase, water with 0.05% TFA and CH3CN (29.0% CH3CN up to 43.0% in 7 min
  11. waitup to 100.0% in 3 min
  12. waitdown to 29.0% in 2 min)
  13. additionThe fractions containing pure compound

Sources & evidence

ORD record
ord-eea9744b38bc4df4a43513eb9d64cbfb
Source dataset
uspto-grants-2014_10
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08871790B2

Reaction notes

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On this pageParticipantsConditionsProcedureWorkupSources & evidenceReaction notes