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Sodium hydride → HCID 178476566, compound

HRID 897509
Notes
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Reaction equation

HRID 897509 reaction equation
[NH2:1][C:2]1[N:7]=[CH:6][N:5]=[C:4]2[N:8]([CH:18]3[CH2:23][CH2:22][CH:21]([N:24]4[CH2:29][CH2:28][N:27]([CH3:30])[CH2:26][CH2:25]4)[CH2:20][CH2:19]3)[N:9]=[C:10]([C:11]3[CH:16]=[CH:15][C:14]([OH:17])=[CH:13][CH:12]=3)[C:3]=12.[H-].[Na+].F[C:34]1[CH:39]=[CH:38][CH:37]=[CH:36][C:35]=1[N+:40]([O-:42])=[O:41]>O1CCOCC1>[C:14]([OH:17])(=[O:41])[CH3:15].[C:14]([OH:17])(=[O:41])[CH3:15].[CH3:30][N:27]1[CH2:26][CH2:25][N:24]([C@@H:21]2[CH2:22][CH2:23][C@H:18]([N:8]3[C:4]4=[N:5][CH:6]=[N:7][C:2]([NH2:1])=[C:3]4[C:10]([C:11]4[CH:16]=[CH:15][C:14]([O:17][C:34]5[CH:39]=[CH:38][CH:37]=[CH:36][C:35]=5[N+:40]([O-:42])=[O:41])=[CH:13][CH:12]=4)=[N:9]3)[CH2:19][CH2:20]2)[CH2:29][CH2:28]1
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

5

Reactant 3

HCID 24758Sodium hydride2×HCID 738951-Fluoro-2-nitrobenzene2×HCID 1358414224-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenol

Product 1

HCID 178476566HCID 178476566, compoundYield 26.3%

Reagents, catalysts & solvents 1

HCID 31275
1,4-Dioxane
Solvent

Procedure

A mixture of 4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenol (0.200 g, 0.491 mmol, 1 equiv) and 60% sodium hydride (0.020 g, 0.49 mmol, 1 equiv) in dioxane (4.9 mL) was stirred at ambient temperature for 20 minutes. 2-Fluoronitrobenzene (0.06 mL, 0.6 mmol, 1.1 equiv) was added and the reaction mixture was heated at 100° C. for 3 h. Additional sodium hydride (0.010 g, 0.24 mmol, 0.5 equiv) and 2-fluoronitrobenzene (0.02 mL, 0.2 mmol, 0.4 equiv) were added and the reaction mixture was heated at 100° C. for 3 h. The reaction mixture was allowed to cool to room temperature and the resulting solid was removed by filtration with the aid of CH2Cl2 (10 mL) and EtOAc (10 mL). The filtrate was concentrated to afford a yellow semi-solid which was purified by preparative RP-HPLC (Rainin C18, 8 μm, 300 Å, 25 cm; 10%-60% acetonitrile-0.1M ammonium acetate over 20 min, 21 mL/min). The acetonitrile was removed in vacuo and the aqueous mixture was lyopholyzed to afford cis-1-[4-(4-methylpiperazino)cyclohexyl]-3-[4-(2-nitrophenoxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine diacetate salt as a white solid (0.023 g, 0.043 mmol): 1H NMR (d6 DMSO, 400 MHz): δH 8.23 (1H, s), 8.10 (1H, d, J=8.2 Hz), 7.68-7.73 (3H, m), 7.33-7.40 (1H, m), 7.31 (1H, d, J=7.3 Hz), 7.24 (2H, d, J=8.7 Hz), 4.76-4.82 (1H, m), 2.26-2.51 (11H, m), 2.24 (3H, s), 2.17-2.21 (2H, m), 2.05 (6H, s), 1.56-1.71 (4H, m); RP-HPLC (Delta Pak C18, 5 μm, 300 Å, 15 cm; 5%-85% acetonitrile-0.1M ammonium acetate over 20 min, 1 mL/min) Rt 13.09 min.

Workup

  1. temperaturethe reaction mixture was heated at 100° C. for 3 h
  2. temperaturethe reaction mixture was heated at 100° C. for 3 h
  3. temperatureto cool to room temperature
  4. customthe resulting solid was removed by filtration with the aid of CH2Cl2 (10 mL) and EtOAc (10 mL)
  5. concentrationThe filtrate was concentrated
  6. customto afford a yellow semi-solid which
  7. customwas purified by preparative RP-HPLC (Rainin C18, 8 μm, 300 Å, 25 cm; 10%-60% acetonitrile-0.1M ammonium acetate over 20 min, 21 mL/min)
  8. customThe acetonitrile was removed in vacuo

Sources & evidence

ORD record
ord-4adec6fe96d4452fb8a6a9e57e701826
Source dataset
uspto-grants-2005_07
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US06921763B2

Reaction notes

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