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Methylamine → 2-({2-{[1-(N,N-dimethylglycyl)-6-(ethyloxy)-1,2,3,4-tetrahydro-7-quinolinyl]amino}-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-6-fluoro-N-methylbenzamide

HRID 1014462
Notes
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Reaction equation

HRID 1014462 reaction equation
[CH3:1][N:2]([CH3:49])[CH2:3][C:4]([N:6]1[C:15]2[C:10](=[CH:11][C:12]([O:46][CH2:47][CH3:48])=[C:13]([NH:16][C:17]3[N:30]4[C:21](=[N:22][C:23]5[C:28]([C:29]4=[O:31])=[C:27]([F:32])[CH:26]=[CH:25][CH:24]=5)[C:20]4[CH:33]=[CH:34][N:35]([S:36]([C:39]5[CH:44]=[CH:43][C:42]([CH3:45])=[CH:41][CH:40]=5)(=[O:38])=[O:37])[C:19]=4[N:18]=3)[CH:14]=2)[CH2:9][CH2:8][CH2:7]1)=[O:5].[CH3:50][NH2:51]>O1CCCC1>[CH3:49][N:2]([CH3:1])[CH2:3][C:4]([N:6]1[C:15]2[C:10](=[CH:11][C:12]([O:46][CH2:47][CH3:48])=[C:13]([NH:16][C:17]3[N:30]=[C:21]([NH:22][C:23]4[CH:24]=[CH:25][CH:26]=[C:27]([F:32])[C:28]=4[C:29]([NH:51][CH3:50])=[O:31])[C:20]4[CH:33]=[CH:34][N:35]([S:36]([C:39]5[CH:40]=[CH:41][C:42]([CH3:45])=[CH:43][CH:44]=5)(=[O:37])=[O:38])[C:19]=4[N:18]=3)[CH:14]=2)[CH2:9][CH2:8][CH2:7]1)=[O:5]
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

4

Reactant 2

HCID 6329MethylamineHCID 673170085-{[1-(N,N-dimethylglycyl)-6-(ethyloxy)-1,2,3,4-tetrahydro-7-quinolinyl]amino}-8-fluoro-3-[(4-methylphenyl)sulfonyl]pyrrolo[2',3':4,5]pyrimido[6,1-b]quinazolin-7(3H)-one

Product 1

HCID 673165582-({2-{[1-(N,N-dimethylglycyl)-6-(ethyloxy)-1,2,3,4-tetrahydro-7-quinolinyl]amino}-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-6-fluoro-N-methylbenzamide

Reagents, catalysts & solvents 1

HCID 8028
Tetrahydrofuran
Solvent
2×

Procedure

A suspension of 5-chloro-8-fluoro-3-[(4-methylphenyl)sulfonyl]pyrrolo[2′,3′:4,5]pyrimido[6,1-b]quinazolin-7(3H)-one (550 mg, 1.147 mmol) and 1-[(dimethylamino)acetyl]-6-(ethyloxy)-1,2,3,4-tetrahydro-7-quinolinamine (318 mg, 1.147 mmol) in tetrahydrofuran (30 mL) was stirred at 75° C. in a pressure vessel for 16 hours. All volatiles were removed and the solids were partitioned between dichloromethane and saturated sodiuim bicarbonate. The organic layer was taken to a residue under reduced pressure and the derived solids were triturated with diethyl ether to afford 5-{[1-(N,N-dimethylglycyl)-6-(ethyloxy)-1,2,3,4-tetrahydro-7-quinolinyl]amino}-8-fluoro-3-[(4-methylphenyl)sulfonyl]pyrrolo[2′,3′:4,5]pyrimido[6,1-b]quinazolin-7(3H)-one (548 mg, 0.801 mmol, 69.8%) as a yellow solid. A solution of 5-{[1-(N,N-dimethylglycyl)-6-(ethyloxy)-1,2,3,4-tetrahydro-7-quinolinyl]amino}-8-fluoro-3-[(4-methylphenyl)sulfonyl]pyrrolo[2′,3′:4,5]pyrimido[6,1-b]quinazolin-7(3H)-one (0.548 g, 0.801 mmol) in tetrahydrofuran (50 ml) was treated with methylamine in THF (2.0M) (3.21 ml, 6.41 mmol) and stirred for 16 hours. Celite was added, all volatiles were removed under reduced pressure, and the residue was purified via column chromatography to afford 2-({2-{[1-(N,N-dimethylglycyl)-6-(ethyloxy)-1,2,3,4-tetrahydro-7-quinolinyl]amino}-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-6-fluoro-N-methylbenzamide (310 mg) The tosylate was dissolved in 1,4-dioxane (8 ml)/2.0N NaOH (aq) (8 ml), added to a microwave vial, and warmed under microwave heating at 120° C. for 12 minutes. The reaction was cooled, diluted with ethyl acetate/saturated sodium chloride (aq), and the organic layer was dried over sodium sulfate, filtered, stripped onto celite, and purified by column chromatography to afford 2-[(2-{[1-(N,N-dimethylglycyl)-6-(ethyloxy)-1,2,3,4-tetrahydro-7-quinolinyl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide (0.110 g, 0.196 mmol, 24.48%) as a white solid. 1H NMR (400 MHz, DMSO-d6) δ ppm 11.37 (s, 1H), 10.10 (s, 1H), 8.47-8.57 (m, 1H), 8.42 (s, 1H), 8.24 (d, J=6.82 Hz, 1H), 7.45 (s, 1H), 7.30-7.42 (m, 1H), 6.99 (d, J=3.01 Hz, 1H), 6.89-6.98 (m, 1H), 6.81 (s, 1H), 6.29 (dd, J=3.41, 1.81 Hz, 1H), 4.03-4.17 (m, 2H), 3.70 (t, J=6.72 Hz, 2H), 3.20 (s, 2H), 2.79 (d, J=4.41 Hz, 3H), 2.61-2.70 (m, 2H), 2.09 (t, J=9.43 Hz, 6H), 1.77-1.92 (m, 2H), 1.37 (t, J=6.82 Hz, 3H). ESIMS (M+H)+=561.

Workup

  1. additionCelite was added
  2. customall volatiles were removed under reduced pressure
  3. customthe residue was purified via column chromatography

Sources & evidence

ORD record
ord-b800ea0b21f6429786752a4dd0eed082
Source dataset
uspto-grants-2011_07
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US07981903B2

Reaction notes

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