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Diethyl Ether → 5-(3-Bromo-2-fluoro-4-pyridinyl)-N4-cyclopentyl-2,4-pyrimidinediamine

HRID 79149
Notes
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Reaction equation

HRID 79149 reaction equation
[Br:1][C:2]1[C:3]([F:9])=[N:4][CH:5]=[CH:6][C:7]=1I.C([Mg]Cl)(C)C.C(OCC)C.[CH:20]1([NH:25][C:26]2[C:31](I)=[CH:30][N:29]=[C:28]([NH2:33])[N:27]=2)[CH2:24][CH2:23][CH2:22][CH2:21]1>CC(O)C.C(=O)=O.C(Cl)Cl.[Cl-].[Zn+2].[Cl-].C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.C1COCC1>[Br:1][C:2]1[C:3]([F:9])=[N:4][CH:5]=[CH:6][C:7]=1[C:31]1[C:26]([NH:25][CH:20]2[CH2:24][CH2:23][CH2:22][CH2:21]2)=[N:27][C:28]([NH2:33])=[N:29][CH:30]=1
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

10

Reactant 4

HCID 3283Diethyl EtherHCID 404186293-Bromo-2-fluoro-4-iodopyridineHCID 58299581N4-Cyclopentyl-5-iodo-2,4-pyrimidinediamineHCID 178418918HCID 178418918, compound

Product 1

HCID 582998405-(3-Bromo-2-fluoro-4-pyridinyl)-N4-cyclopentyl-2,4-pyrimidinediamineYield 81.6%

Reagents, catalysts & solvents 5

HCID 3007855
Zincchloride
Catalyst
HCID 178418397HCID 178418397, compoundCatalyst
HCID 6344DichloromethaneSolvent
HCID 8028TetrahydrofuranSolvent2×
HCID 86586944Isopropanol carbon dioxideSolvent

Procedure

In a dry 3 neck 2 L flask equipped with a dry addition funnel, thermometer and stir bar was added 3-bromo-2-fluoro-4-iodopyridine (83.4 g, 276 mmol) followed by 300 mL of anhydrous THF under an atmosphere of nitrogen. The solution was cooled to −70° C. in 2-propanol/dry ice bath. A solution of isopropylmagnesium chloride 2.0 M in diethyl ether (145 mL, 290 mmol) was added drop wise over a period of 30 minutes. The solution was then stirred for 30 minutes before zinc (II) chloride 0.5 M in THF (276 mL, 138 mmol) was cannulated in. The solution was warmed to room temperature and stirred for 1 hour. The addition funnel was replaced with a reflux condenser and N4-cyclopentyl-5-iodopyrimidine-2,4-diamine (243, see example 200) (28.00 g, 92.1 mmol) was added, followed by Pd(PPh3)4 (5.32 g, 4.60 mmol). The solution was heated over night at a gentle reflux. After concentrating the solution to 1/10th of the volume under vacuum, it was cooled in an ice bath. To this was added 100 mL of cold saturated NH4Cl, followed by 500 mL of water. 500 mL of 12% isopropanol/DCM was then added and the solution was stirred at room temperature for 1 hour before being filtered through filter paper. The filter cake was washed in succession with water, DCM and 12% 2-propanol/DCM. The filtrate was partitioned in a separation funnel and the aqueous layer was washed with 12% 2-propanol /DCM. The organics were dried over MgSO4 and then concentrated under vacuum. The residue obtained was partially dissolved in DCM with sonication and filtered off to give compound 244 (26.45 g, 81.6%) as a light yellow solid. 1H NMR (500 MHz, DMSO-d6) δ ppm 8.18 (1 H, d, J=4.9 Hz), 7.52 (1 H, s), 7.26 (1 H, dd, J=4.9, 0.7 Hz), 6.34 (2 H, s), 6.12 (1 H, d, J=7.6 Hz), 4.42 (1 H, sxt, J=7.4 Hz), 1.76-1.96 (2 H, m), 1.55-1.68 (2 H, m), 1.31-1.53 (4 H, m)) ppm; LCMS-ESI (POS), M/Z, M+1: Found 352.0.

Workup

  1. customIn a dry 3 neck 2 L flask
  2. customequipped with a dry addition funnel
  3. stirringstirred for 1 hour
  4. customThe addition funnel was replaced with a reflux condenser
  5. temperatureThe solution was heated over night at a gentle reflux
  6. concentrationAfter concentrating the solution to 1/10th of the volume under vacuum, it
  7. temperaturewas cooled in an ice bath
  8. additionTo this was added 100 mL of cold saturated NH4Cl
  9. addition500 mL of 12% isopropanol/DCM was then added
  10. stirringthe solution was stirred at room temperature for 1 hour
  11. filtrationbefore being filtered
  12. filtrationthrough filter paper
  13. washThe filter cake was washed in succession with water, DCM and 12% 2-propanol/DCM
  14. customThe filtrate was partitioned in a separation funnel
  15. washthe aqueous layer was washed with 12% 2-propanol /DCM
  16. dry with materialThe organics were dried over MgSO4
  17. concentrationconcentrated under vacuum
  18. customThe residue obtained
  19. filtrationfiltered off

Sources & evidence

ORD record
ord-3cc1fdee9e584424955d8cf8fdb2e19b
Source dataset
uspto-grants-2014_09
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08841312B2

Reaction notes

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