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Trifluoroacetic acid → 5-(4-Isopropylsulfonylphenyl)-3-[3-[4-[(tetrahydropyran-4-ylamino)methyl]phenyl]isoxazol-5-yl]pyrazin-2-amine

HRID 81378
Notes
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Reaction equation

HRID 81378 reaction equation
C(OC([N:8]([C:16]1[C:21]([C:22]2[O:26][N:25]=[C:24]([C:27]3[CH:32]=[CH:31][C:30]([CH2:33]Cl)=[CH:29][CH:28]=3)[CH:23]=2)=[N:20][C:19]([C:35]2[CH:40]=[CH:39][C:38]([S:41]([CH:44]([CH3:46])[CH3:45])(=[O:43])=[O:42])=[CH:37][CH:36]=2)=[CH:18][N:17]=1)C(=O)OC(C)(C)C)=O)(C)(C)C.[NH2:47][CH:48]1[CH2:53][CH2:52][O:51][CH2:50][CH2:49]1.CCN(C(C)C)C(C)C.C(O)(C(F)(F)F)=O.C(=O)([O-])[O-].[K+].[K+]>CN(C=O)C.C(Cl)Cl>[CH:44]([S:41]([C:38]1[CH:39]=[CH:40][C:35]([C:19]2[N:20]=[C:21]([C:22]3[O:26][N:25]=[C:24]([C:27]4[CH:28]=[CH:29][C:30]([CH2:33][NH:47][CH:48]5[CH2:53][CH2:52][O:51][CH2:50][CH2:49]5)=[CH:31][CH:32]=4)[CH:23]=3)[C:16]([NH2:8])=[N:17][CH:18]=2)=[CH:36][CH:37]=1)(=[O:43])=[O:42])([CH3:45])[CH3:46]
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

8

Reactant 5

HCID 6422Trifluoroacetic acidHCID 11430Potassium CarbonateHCID 81531DiisopropylethylamineHCID 4192234-AminotetrahydropyranHCID 86680730tert-butyl N-tert-butoxycarbonyl-N-[3-[3-[4-(chloromethyl)phenyl]isoxazol-5-yl]-5-(4-isopropylsulfonylphenyl)pyrazin-2-yl]carbamate

Product 1

HCID 71537083
5-(4-Isopropylsulfonylphenyl)-3-[3-[4-[(tetrahydropyran-4-ylamino)methyl]phenyl]isoxazol-5-yl]pyrazin-2-amine
Yield 87.4%

Reagents, catalysts & solvents 2

HCID 6228DimethylformamideSolventHCID 6344DichloromethaneSolvent

Procedure

A solution of tert-butyl N-tert-butoxycarbonyl-N-[3-[3-[4-(chloromethyl)phenyl]isoxazol-5-yl]-5-(4-isopropylsulfonylphenyl)pyrazin-2-yl]carbamate 9 (4.1 g, 6.127 mmol), 4-aminotetrahydro-2H-pyran (2.479 g, 24.51 mmol), KI (1.017 g, 324.9 μL, 6.127 mmol) and DIPEA (791.9 mg, 1.067 mL, 6.127 mmol) in DMF (51 mL) was stirred at 40° C. for 3 h then stirred overnight at rt. The mixture was slowly poured onto a stirred ice/water mixture (400 ml) and stirred at rt overnight. The mixture was filtered and washed with water to give a wet paste which was dissolved in warm EtAc (500 ml), washed with water then brine, dried over MgSO4 and concentrated under reduced pressure to give a yellow foam. The above material was dissolved into DCM (40 mL) and treated at RT with TFA (8 mL, 103.8 mmol). The mixture was stirred for 1 h at RT, then concentrated under reduced pressure. The residue was azeotroped three times with a DCM/MeOH yielding a yellow solid that was stirred in a mixture of ethanol (50 mL) and water (50 mL). Excess potassium carbonate (20 mL of 0.5 M, 10 mmol) was added and the mixture was stirred for 45 min at RT. The solid was filtered off, washed with water and dried under high vacuum at 77° C. to give 5-(4-isopropylsulfonylphenyl)-3-[3-[4-[(tetrahydropyran-4-ylamino)methyl]phenyl]isoxazol-5-yl]pyrazin-2-amine (2.857 g, 5.354 mmol) as a free base.

Workup

  1. stirringstirred at rt overnight
  2. filtrationThe mixture was filtered
  3. washwashed with water
  4. customto give a wet paste which
  5. dissolutionwas dissolved in warm EtAc (500 ml)
  6. washwashed with water
  7. dry with materialbrine, dried over MgSO4
  8. concentrationconcentrated under reduced pressure
  9. customto give a yellow foam
  10. stirringThe mixture was stirred for 1 h at RT
  11. concentrationconcentrated under reduced pressure
  12. customThe residue was azeotroped three times with a DCM/MeOH yielding a yellow solid
  13. stirringthat was stirred in a mixture of ethanol (50 mL) and water (50 mL)
  14. stirringthe mixture was stirred for 45 min at RT
  15. filtrationThe solid was filtered off
  16. washwashed with water
  17. customdried under high vacuum at 77° C.

Sources & evidence

ORD record
ord-2a10511293784b20a4c1144404ce4a0d
Source dataset
uspto-grants-2014_09
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08846686B2

Reaction notes

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On this pageParticipantsProcedureWorkupSources & evidenceReaction notes