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CAS No. : | 84539-22-0 | MDL No. : | MFCD00483251 |
Formula : | C8H10BrN3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CEXBOCXKAGPRHD-UHFFFAOYSA-N |
M.W : | 244.09 g/mol | Pubchem ID : | 5144362 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.46 |
TPSA : | 38.25 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.09 cm/s |
Log Po/w (iLOGP) : | 2.26 |
Log Po/w (XLOGP3) : | 0.98 |
Log Po/w (WLOGP) : | 0.69 |
Log Po/w (MLOGP) : | 0.64 |
Log Po/w (SILICOS-IT) : | 1.62 |
Consensus Log Po/w : | 1.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.25 |
Solubility : | 1.38 mg/ml ; 0.00567 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.37 |
Solubility : | 10.4 mg/ml ; 0.0425 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.7 |
Solubility : | 0.49 mg/ml ; 0.00201 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.04 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 90℃; Inert atmosphere | A mixture of 4- (5-bromopyrimidin-2-yl) morpholine (2.01 g, 8.23 mmol) , bis (pinacolato) diboron (3.8 g, 15 mmol) , potassium acetate (2.5 g, 25 mmol) and Pd (dppf) Cl2(0.61 g, 0.83 mmol) in 1, 4-dioxane (30 mL) was stirred at 90 under N2overnight. The reaction mixture was cooled to rt and diluted with water (20 mL) . The resulting mixture was extracted with DCM (30 mL × 3) . The combined organic layers were dried over anhydrous Na2SO4and concentrated in vacuo. The residue was purified by silica gel column chromatography eluted with PE/EtOAc (v/v) 7/3 to give a white solid product (0.4 g, 88) .[1817]MS (ESI, pos. ion) m/z: 292.0 [M+1]+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With bromine; In dichloromethane; at 20℃; for 1h; | General procedure: To a solution of compound 6a (0.36 mmol) in CH2Cl2 (25 mL), Br2 (22 muL, 0.43 mmol) was added, the reaction mixture was stirred at room temperature for 1 h and then treated with aqueous Na2CO3 for 2 h. The organic layer was separated, the solvent was removed in vacuo and the residue was recrystallizes from hexane. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2% | With potassium tert-butylate;tetrakis(triphenylphosphine) palladium(0); XPhos; In toluene; at 100℃; for 16h; | Step 1: 4-(2-Morpholin-4-yl-pyrimidin-5-ylamino)-piperidine-1-carboxylic acid tert-butyl ester To a degassed solution of 4-(5-bromo-pyrimidin-2-yl)-morpholine (4.70 g, 19.26 mmol, 1.0 equiv; commercially available) and 4-amino-piperidine-1-carboxylic acid tert-butyl ester (4.63 g, 23.11 mmol, 1.2 equiv; commercially available) in toluene (40 mL) was added KOtert-Bu (5.40 g, 48.15 mmol, 2.5 equiv), dicyclohexyl-(2',4',6'-triisopropyl-biphenyl-2-yl)-phosphane (0.18 g, 0.39 mmol, 0.02 equiv; X-Phos ligand [CAS RN 564483-18-7]; commercially available from Strem Chemicals, USA) and tris(dibenzylideneacetone)dipalladium(0) (1.60 g, 1.54 mmol, 0.08 equiv). The reaction mixture was stirred under nitrogen at 100 C. for 16 h, cooled to rt, filtered and the filtrate concentrated by evaporation under reduced pressure. The crude material was purified with silica column chromatography eluding with a gradient of heptane/ethyl acetate (3:2→2:3) to provide 0.14 g (2%) of the title compound in 90% purity according to 1H NMR. 1H NMR (360 MHz, DMSO): δ 1.11-1.25 (m, 2H), 1.39 (s, 9H), 1.84 (d, J=14.1 Hz, 2H), 2.88 (br s, 2H), 3.30 (br s, 1H), 3.46 (t, J=5.0 Hz, 4H), 3.64 (t, J=4.1 Hz, 4H), 3.84 (d, J=12.7 Hz, 2H), 5.03 (d, J=8.6 Hz, 1H), 7.96 (s, 2H). MS (ESI): 364.3 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Potassium carbonate (0.34g) was added to a solution of 2-chloro-5-bromo-pyrimidine (0.5g) in DMF (20MOI). The reaction mixture was stirred at RT FOR 15min. Morpholine (0.2g) was added and the reaction mixture was stirred at rt for 2h. The excess DMF was removed by evaporation and the residue was partitioned between H20/ETOAC (30: 30ML) The EtOAc layer was dried (MgSO4) and evaporated to dryness to give the sub-title compound as a cream solid (0.2g). LCMS electrospray (+ve) 246 (MH+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | To a solution of morpholine (1.44 g, 16.5 mmol) in MeCN (70 mL) at room temperature was added K2C03 (2.28 g, 16.5 mmol). After 1 hr at room temperature, 5-bromo-2-chIoro-pyrimidine (2.90 g, 15 mmol) was added and the reaction mixture was stirred for 18 hr at reflux. The reaction was stopped by the addition of water (50 mL) and the phases were separated. The aqueous phase was extracted with ethyl acetate (2 x 50 mL) and the combined organic phases were dried over Na2S04, filtered and concentrated under reduced pressure to give 4-(5-bromopyrimidin-2- yl)morpholine in quantitative yield. | |
95% | With potassium carbonate; In acetonitrile; at 85℃; for 10h; | To a solution of 5-bromo-2-chloropyrimidine (3 g, 15.50 mmol) in acetonitrile (40 mL) was added morpholine (4.1 mL, 47 mmol) and potassium carbonate (11 g, 78.80 mmol) . The mixture was heated at 85 and stirred for 10 h. The reaction mixture was cooled to rt and concentrated in vacuo. The residue was diluted with water (30 mL) . The resulting mixture was extracted with DCM (40 mL × 3) . The combined organic layers were dried over anhydrous Na2SO4and concentrated in vacuo to give a white solid product (3.6 g, 95) .[1814]MS (ESI, pos. ion) m/z: 245.9 [M+1]+. |
85% | With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20℃; for 16h; | Step 1: DIPEA (640 pL, 3.87 mmol) was added to 5-bromo-2-chloropyrimidine (500 mg, 2.58 mmol) in CH3CN (11 mL). Then, morpholine (220 mg, 2.58 mmol) was added to the mixture. The reaction mixture was stirred at rt for 1 6h. The solvent was evaporated to dryness and water followed by CH2CI2 were added to the crude material. The organic layer was separated and concentrated to dryness. The residue was purified by column chromatography eluting with CH2CI2 and a gradient of CH2CI2/MeOH from [100:0] to [9:1]. The product fractions were combined and concentrated to dryness to afford 5-bromo-2- morpholinopyrimidine Ex.23a (535 mg, 85%) as white solid. |
71% | [0325] K2C03 (14.2g, lO3mmol) was added to the solution of morpholine (9.0 g, 103 mmol) in acetonitrile (900 mL) and the resulting suspension was stirred at RT for 1 h. 5-Bromo-2-chloropyrimidine (20 g, 103 mmol) was added portionwise. The reaction mixture was stirred for 16h at 80C, then cooled down to RT and diluted with EtOAc (100 mL) and water (50 mL). The organic product was extracted with EtOAc (2x100 mL). The combined organic layer was washed with brine (100 mL), dried over anhydrous Na2SO4 and concentrated under reduced pressure. The resulting residue was purified by column chromatography on silica gel (100-200 mesh) (20% EtOAc in petroleum ether) to afford 18.0 g (71%) of 4-(5-bromopyrimidin-2-yl)morpholine as an off white solid (TLC system: 30% EtOAc in pet ether, Rf: 0.6). | |
With potassium carbonate; In water; acetonitrile; | Example III-5 Morpholine (1.44 g, 16.5 mmol) is initially charged in acetonitrile (70 ml). Potassium carbonate (2.30 g, 16.5 mmol) is added, and the reaction mixture is stirred at room temperature for another hour. 5-Bromo-2-chloropyrimidine (2.90 g, 15.0 mmol) is added, and the reaction mixture is stirred at reflux for another 16 hours. After cooling, the reaction mixture is stirred into water (100 ml) and then extracted with ethyl acetate (2*50 ml). The organic phase is dried over sodium sulphate, filtered and concentrated. This gives 2.95 g (81% of theory) of 4-(5-bromo-2-pyrimidinyl)morpholine. HPLC: log P (pH 2.3)=2.15 (purity: 92%) m.p. 90 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
159 mg | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate; In 1,4-dioxane; water; at 90℃; for 0.5h;Inert atmosphere; | To a solution of 6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-indole (154 mg, 0.584 mmol) in anhydrous 1,4-dioxane (5 mL) and DMF (1 mL) was added N,N-dimethylformiminium chloride (150 mg, 1.17 mmol). The reaction mixture was stirred at room temperature for 20 minutes, then treated with 2 M aqueous potassium carbonate (400 mg, 2.90 mmol), <strong>[84539-22-0]4-(5-bromopyrimidin-2-yl)morpholine</strong> (145 mg, 0.594 mmol) and [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II) (50 mg, 0.068 mmol). The reaction was degassed with nitrogen for 2 minutes and heated to 90 C. for 30 minutes. The cooled reaction mixture was concentrated in vacuo and purified by column chromatography on silica gel (petroleum ether/EtOAc=1:4) to afford 6-chloro-5-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-indole-3-carbaldehyde (159 mg, 79.4% yield) as an yellow solid. 1H NMR (400 MHz, DMSO-d6) δ 12.36 (s, 1H), 10.01 (s, 1H), 8.55 (s, 2H), 8.46 (s, 1H), 8.12 (s, 1H), 7.79 (s, 1H), 3.84 (m, 4H), 3.77 (m, 4H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; at 75℃; for 7h;Inert atmosphere; | General procedure: To a solution of the aryl bromide and corresponding aryl boronic acid or aryl boronic acid pinacol ester in the listed solvent mixture were added the listed palladium catalyst and aqueous solution of base (See Table S1). The mixtures were stirred under Ar at 70-90 C for the stated time. The reaction mixtures were then cooled to room temperature. The products were purified by flash chromatography or by crystallization using the stated solvents. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 155℃; for 0.333333h;Microwave irradiation; | General procedure: To a mixture of compound 7a (1 mmol), the corresponding (het)arylboronic acid 10 (1.2 mmol), Pd(PPh3)4 (58 mg, 0.05 mmol) in degassed THF (3 mL), a solution of K2CO3 (346 mg, 2.5 mL) in water (4 mL) were added. The reaction mixture was microwave irradiated at 155 C (250 W) for 20 min, then solvent was removed in vacuo. Products were isolated by column chromatography (elution with ethyl acetate-hexane, 1 : 2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 155℃; for 0.333333h;Microwave irradiation; | General procedure: To a mixture of compound 7a (1 mmol), the corresponding (het)arylboronic acid 11 (1.2 mmol), Pd(PPh3)4 (58 mg, 0.05 mmol) in degassed THF (3 mL), a solution of K2CO3 (346 mg, 2.5 mL) in water (4 mL) were added. The reaction mixture was microwave irradiated at 155 C (250 W) for 20 min, then solvent was removed in vacuo. Products were isolated by column chromatography (elution with ethyl acetate-hexane, 1 : 2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67%; 23%; 4% | General procedure: 2-Thienyllithium was generated by adding of BuLi in hexane (1.6 M, 2.9 mL, 4.5 mmol) to thiophene (16) (430 μL, 5.4 mmol) in diethyl ether (20 mL) at 0 C followed by keeping the resulting solution for 4 h. The obtained solution of 2-thienyllithium was chilled to -30 C and a solution of 7a (3 mmol) in diethyl ether (40 mL) was slowly added. The reaction mixture was stirred at -20 C for 1 h, then cooling was removed and stirring was continued at room temperature for 18 h.Then a solution of K3Fe(CN)6 (1.975 g, 6 mmol) and KOH (1.010 g, 18 mmol) in water (20 mL) was added and the mixture was stirred for 4 h. Solvent was removed in vacuo, products were isolated by column chromatography (elution with ethyl acetate-hexane, 1 : 3). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: 2-Thienyllithium was generated by adding of BuLi in hexane (1.6 M, 2.9 mL, 4.5 mmol) to thiophene (16) (430 μL, 5.4 mmol) in diethyl ether (20 mL) at 0 C followed by keeping the resulting solution for 4 h. The obtained solution of 2-thienyllithium was chilled to -30 C and a solution of 7a (3 mmol) in diethyl ether (40 mL) was slowly added. The reaction mixture was stirred at -20 C for 1 h, then cooling was removed and stirring was continued at room temperature for 18 h.Then a solution of K3Fe(CN)6 (1.975 g, 6 mmol) and KOH (1.010 g, 18 mmol) in water (20 mL) was added and the mixture was stirred for 4 h. Solvent was removed in vacuo, products were isolated by column chromatography (elution with ethyl acetate-hexane, 1 : 3). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 155℃; for 0.333333h; | General procedure: To a mixture of compound 7a (1 mmol), the corresponding (het)arylboronic acid 8 (1.2 mmol), Pd(PPh3)4 (58 mg, 0.05 mmol) in degassed THF (3 mL), a solution of K2CO3 (346 mg, 2.5 mL) in water (4 mL) were added. The reaction mixture was microwave irradiated at 155 C (250 W) for 20 min, then solvent was removed in vacuo. Products were isolated by column chromatography (elution with ethyl acetate-hexane, 1 : 2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 155℃; for 0.333333h;Microwave irradiation; | General procedure: To a mixture of compound 7a (1 mmol), the corresponding (het)arylboronic acid 9 (1.2 mmol), Pd(PPh3)4 (58 mg, 0.05 mmol) in degassed THF (3 mL), a solution of K2CO3 (346 mg, 2.5 mL) in water (4 mL) were added. The reaction mixture was microwave irradiated at 155 C (250 W) for 20 min, then solvent was removed in vacuo. Products were isolated by column chromatography (elution with ethyl acetate-hexane, 1 : 2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With copper(l) iodide; palladium diacetate; N-ethyl-N,N-diisopropylamine; tricyclohexylphosphine; In N,N-dimethyl-formamide; at 60℃;Sealed tube; Inert atmosphere; | General procedure: A mixture of 3-ethynyl-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)benzamide 8 (192 mg, 0.5 mmol), N-cyclopropyl-5-bromopyrimidin-2-amine9 (107 mg,0.5 mmol), Cu(I)iodide (19mg, 0.1mmol), Pd(OAc)2 (2.2 mg, 0.01 mmol), PCy3 (2.8 mg,0.01 mmol), DIPEA (193 mg, 1.5 mmol), and DMF (3 mL) were added to a sealed tube. The tube was evacuated and backfilled with argon (3 cycles). After stirring at 60C for 12 h, the reaction mixture was filtered and washed three times with EtOAc. The solvent was removed under vacuum and the resultant crude material was purified by column chromatography to give the title compound 4e (193 mg, yield 75%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 90.0℃;Inert atmosphere; | A mixture of 4- (5-bromopyrimidin-2-yl) morpholine (2.01 g, 8.23 mmol) , bis (pinacolato) diboron (3.8 g, 15 mmol) , potassium acetate (2.5 g, 25 mmol) and Pd (dppf) Cl2(0.61 g, 0.83 mmol) in 1, 4-dioxane (30 mL) was stirred at 90 under N2overnight. The reaction mixture was cooled to rt and diluted with water (20 mL) . The resulting mixture was extracted with DCM (30 mL × 3) . The combined organic layers were dried over anhydrous Na2SO4and concentrated in vacuo. The residue was purified by silica gel column chromatography eluted with PE/EtOAc (v/v) 7/3 to give a white solid product (0.4 g, 88) .[1817]MS (ESI, pos. ion) m/z: 292.0 [M+1]+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 85℃; for 16h; | To a solution of 4-(5-bromopyrimidin-2-yl)mo holine (5.5 g, 22.53 mmol), (6-aminopyridin-3- yl)boronic acid (5 g, 36.2 mmol), K2C03 (9.34 g, 67.6 mmol) and Pd(PPh3)4 (1.302 g, 1.127 mmol) in 1,4-dioxane (150 mL) and water (75 mL) was heated to about 85 C and stirred for aboutl6 h. The reaction mixture was cooled to rt and filtered. Water was added and a precipitate formed. EtOAc was added and the solid remaining between the phases was collected by filtration, washed with water and EtOAc, and dried under vacuum to give the title compound (3.52 g, 61%). The organic phase from the filtrate was separated and the aqueous phase was extracted once more with EtOAc. The organics were combined, dried over MgSO/i, filtered and concentrated in vacuo to give crude product. The residue was purified by flash-column chromatography on silica gel (2 M NH3 in MeOH/DCM 0-15%) to afford additional title compound (0.69 g, 12%); LC/MS (Table 1, Method e) P = 0.67 min; MS m/z: 258 (M+ H)+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | With copper(l) iodide; potassium carbonate; trans-1,2-cyclohexanediamine; In 1,4-dioxane; at 130℃; for 4h;Inert atmosphere; Sealed tube; | [0327] K2C03 (0.53 g, 3.85 mmol, 2.5 equiv.) was added to the suspension of CIS-8-(dimethylamino)-1-((1- hydroxycyclobutyl)methyl)-8-phenyl- 1,3 -diazaspiro[4.5]decan-2-one (INT-799) (0.55 g, 1.54 mmol, 1 equiv.) and <strong>[84539-22-0]4-(5-bromopyrimidin-2-yl)morpholine</strong> (0.37 g, 1.54 mmol, 1 equiv.) in dioxane (20 mL) and the resulting suspension was purged with nitrogen for 5 mi Copper(I) iodide (0.29 g, 1.54 mmol, 1 equiv.) and trans-i ,2- diaminocyclohexane (0.35 g, 3.085 mmol, 2 equiv.) were sequentially added, the reaction vessel was sealed and the reaction mixture was stirred at 130C for 4 h. The reaction mixture was cooled down to RT and diluted with EtOAc (20 mL) and aq. ammonia (10 mL). The organic product was extracted with EtOAc (2x50 mL). The combined organic layer was washed with brine (5OmL), dried over anhydrous Na2SO4 and concentrated under reduced pressure. Purification of the resulting residue by column chromatography on silica gel (100-200 mesh) (60-70% EtOAc in petroleum ether) afforded 0.35 g (48%) of CIS-8-(dimethylamino)-i-((i- hydroxycyclobutyl)methyl)-3-(2-morpholin-4-yl-pyrimidin-5-yl)-8-phenyl- 1,3 -diazaspiro[4.5]decan-2-one(SC_3097) as an off white solid (TLC system: EtOAc, Rf: 0.7). ‘H NMR (DMSO-d6): 5 8.60 (s, 2H), 7.36-7.35 (m, 4H), 7.27-7.24 (m, 1H), 5.50 (s, 1H), 3.72 (s, 2H), 3.62-3.61 (m, 8H), 3.21 (s, 2H), 2.70-2.66 (m, 2H), 2.19- 2.11 (m, 4H), 1.98 (s, 6H), 1.93-1.85 (m, 2H), 1.66-1.64 (m, 1H), 1.53-1.42 (m, 5H). Mass: m/z 521.3 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 16h;Inert atmosphere; | General procedure: To a solution of 5-brorno-2-chloropyrimidine (600 mg, 3.1 nunol) and N,N-diisopropylethylamine (1.35 mL., 7.7 mmoi) in DMF (5 mL) was added tert-butyl pyrrolidin-3-ylcarbamate (634 mg, 3.4 mmol), the reaction mixture was stirred at room temperature fur 16 h under N2 atmosphere. The reaction mixture was diluted with water and extracted with EtOAc (2 x 20 rnL). The combined organic layers were dried over Na2SO4, filtered and concentrated. The residue was triturated with n-Hexane and dried to give tert-butyl (1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl)carbamate 308f (700 rng, 66%) as an off-white solid. E SI+APCI MS ith 344 [M -4- H]. |
With potassium carbonate; In methanol; at 20℃; for 1h; | General procedure: To a solution of compound 10 (1 mmol) in methanol was added 2 amine (1.5 mmol), and K2CO3 (1 mmol). The resulting mixture was stirred at room temperature for 1 h. After completion of the reaction (reaction monitored by TLC) the solvent was removed under vacuum, and the compound was extracted with EtOAc. The combined organic layer was dried over anhydrous Na2S04 and concentrated under reduced pressure. The crude products were purified on a silica gel column using hexane/EtOAc to get compound 11. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; at 80℃; for 2.5h;Inert atmosphere; | General procedure: To a solution of <strong>[84539-22-0]4-(5-bromopyrimidin-2-yl)morpholine</strong> (17;4.10 g, 16.8 mmol) and ethyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (6.34 g, 21.8 mmol) in DME(82 mL)/H2O (41 mL) were added Na2CO3 (5.34 g, 50.4 mmol),and Pd(PPh3)4 (1.94 g, 1.68 mmol) under an argon atmosphere.The mixture was stirred at 80 C for 2.5 h. After being cooled toroom temperature, the mixture was diluted with H2O and EtOAc.The mixture was filtered, and the filtrate was separated. Theorganic layer was washed with H2O and brine, dried over Na2SO4,and concentrated in vacuo. The residue was purified by columnchromatography on silica gel (hexane/EtOAc = 17:3 to 3:2) and columnchromatography on amino functionalized silica gel (hexane/EtOAc = 9:1 to 7:3) to give the product (5.29 g, 96%) as a colorlesssolid. 1H NMR (DMSO-d6): d 1.19 (3H, t, J = 7.1 Hz), 3.64-3.79 (8H,m), 3.72 (2H, s), 4.10 (2H, q, J = 7.1 Hz), 7.25 (1H, d, J = 7.6 Hz),7.35-7.45 (1H, m), 7.50-7.58 (2H, m), 8.70 (2H, s); MS (ESI) m/z[M+H]+ 328. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; at 80℃; for 2.5h;Inert atmosphere; | General procedure: To a solution of <strong>[84539-22-0]4-(5-bromopyrimidin-2-yl)morpholine</strong> (17;4.10 g, 16.8 mmol) and ethyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (6.34 g, 21.8 mmol) in DME(82 mL)/H2O (41 mL) were added Na2CO3 (5.34 g, 50.4 mmol),and Pd(PPh3)4 (1.94 g, 1.68 mmol) under an argon atmosphere.The mixture was stirred at 80 C for 2.5 h. After being cooled toroom temperature, the mixture was diluted with H2O and EtOAc.The mixture was filtered, and the filtrate was separated. Theorganic layer was washed with H2O and brine, dried over Na2SO4,and concentrated in vacuo. The residue was purified by columnchromatography on silica gel (hexane/EtOAc = 17:3 to 3:2) and columnchromatography on amino functionalized silica gel (hexane/EtOAc = 9:1 to 7:3) to give the product (5.29 g, 96%) as a colorlesssolid. 1H NMR (DMSO-d6): d 1.19 (3H, t, J = 7.1 Hz), 3.64-3.79 (8H,m), 3.72 (2H, s), 4.10 (2H, q, J = 7.1 Hz), 7.25 (1H, d, J = 7.6 Hz),7.35-7.45 (1H, m), 7.50-7.58 (2H, m), 8.70 (2H, s); MS (ESI) m/z[M+H]+ 328. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; at 80℃; for 2.5h;Inert atmosphere; | To a solution of 4-(5-bromopyrimidin-2-yl)morpholine (17;4.10 g, 16.8 mmol) and <strong>[1198615-70-1]ethyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate</strong> (6.34 g, 21.8 mmol) in DME(82 mL)/H2O (41 mL) were added Na2CO3 (5.34 g, 50.4 mmol),and Pd(PPh3)4 (1.94 g, 1.68 mmol) under an argon atmosphere.The mixture was stirred at 80 C for 2.5 h. After being cooled toroom temperature, the mixture was diluted with H2O and EtOAc.The mixture was filtered, and the filtrate was separated. Theorganic layer was washed with H2O and brine, dried over Na2SO4,and concentrated in vacuo. The residue was purified by columnchromatography on silica gel (hexane/EtOAc = 17:3 to 3:2) and columnchromatography on amino functionalized silica gel (hexane/EtOAc = 9:1 to 7:3) to give the product (5.29 g, 96%) as a colorlesssolid. 1H NMR (DMSO-d6): d 1.19 (3H, t, J = 7.1 Hz), 3.64-3.79 (8H,m), 3.72 (2H, s), 4.10 (2H, q, J = 7.1 Hz), 7.25 (1H, d, J = 7.6 Hz),7.35-7.45 (1H, m), 7.50-7.58 (2H, m), 8.70 (2H, s); MS (ESI) m/z[M+H]+ 328. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; at 80℃; for 2.5h;Inert atmosphere; | General procedure: To a solution of <strong>[84539-22-0]4-(5-bromopyrimidin-2-yl)morpholine</strong> (17;4.10 g, 16.8 mmol) and ethyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (6.34 g, 21.8 mmol) in DME(82 mL)/H2O (41 mL) were added Na2CO3 (5.34 g, 50.4 mmol),and Pd(PPh3)4 (1.94 g, 1.68 mmol) under an argon atmosphere.The mixture was stirred at 80 C for 2.5 h. After being cooled toroom temperature, the mixture was diluted with H2O and EtOAc.The mixture was filtered, and the filtrate was separated. Theorganic layer was washed with H2O and brine, dried over Na2SO4,and concentrated in vacuo. The residue was purified by columnchromatography on silica gel (hexane/EtOAc = 17:3 to 3:2) and columnchromatography on amino functionalized silica gel (hexane/EtOAc = 9:1 to 7:3) to give the product (5.29 g, 96%) as a colorlesssolid. 1H NMR (DMSO-d6): d 1.19 (3H, t, J = 7.1 Hz), 3.64-3.79 (8H,m), 3.72 (2H, s), 4.10 (2H, q, J = 7.1 Hz), 7.25 (1H, d, J = 7.6 Hz),7.35-7.45 (1H, m), 7.50-7.58 (2H, m), 8.70 (2H, s); MS (ESI) m/z[M+H]+ 328. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; at 80℃; for 2.5h;Inert atmosphere; | General procedure: To a solution of <strong>[84539-22-0]4-(5-bromopyrimidin-2-yl)morpholine</strong> (17;4.10 g, 16.8 mmol) and ethyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (6.34 g, 21.8 mmol) in DME(82 mL)/H2O (41 mL) were added Na2CO3 (5.34 g, 50.4 mmol),and Pd(PPh3)4 (1.94 g, 1.68 mmol) under an argon atmosphere.The mixture was stirred at 80 C for 2.5 h. After being cooled toroom temperature, the mixture was diluted with H2O and EtOAc.The mixture was filtered, and the filtrate was separated. Theorganic layer was washed with H2O and brine, dried over Na2SO4,and concentrated in vacuo. The residue was purified by columnchromatography on silica gel (hexane/EtOAc = 17:3 to 3:2) and columnchromatography on amino functionalized silica gel (hexane/EtOAc = 9:1 to 7:3) to give the product (5.29 g, 96%) as a colorlesssolid. 1H NMR (DMSO-d6): d 1.19 (3H, t, J = 7.1 Hz), 3.64-3.79 (8H,m), 3.72 (2H, s), 4.10 (2H, q, J = 7.1 Hz), 7.25 (1H, d, J = 7.6 Hz),7.35-7.45 (1H, m), 7.50-7.58 (2H, m), 8.70 (2H, s); MS (ESI) m/z[M+H]+ 328. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
24% | With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; palladium diacetate; In water; toluene; at 100℃;Inert atmosphere; | To a suspension of 17 (500 mg, 2.05 mmol) and (2,6-difluoro-3-formylphenyl)boronic acid (495 mg, 2.66 mmol) in toluene(10 mL)/H2O (1.0 mL) were added K3PO4 (1.30 g, 6.15 mmol), Pd(OAc)2 (46.0 mg, 0.20 mmol), and SPhos (84.1 mg, 0.20 mmol)under an argon atmosphere. After being stirred at 100 C overnight,(2,6-difluoro-3-formylphenyl)boronic acid (495 mg, 2.66 mmol),Pd(OAc)2 (92.0 mg, 0.41 mmol), and SPhos (168 mg, 0.41 mmol)were added to the mixture. After being stirred at 100 C for 3 h,(2,6-difluoro-3-formylphenyl)boronic acid (495 mg, 2.66 mmol),Pd(OAc)2 (92.0 mg, 0.41 mmol), SPhos (168 mg, 0.41 mmol), andK3PO4 (1.30 g, 6.15 mmol) were added to the mixture. The mixturewas stirred at 100 C overnight. After being cooled to room temperature,the mixture was diluted with H2O and CHCl3. The mixturewas filtered, and the filtrate was separated. The organic layerwas washed with H2O and brine, dried over Na2SO4, and concentratedin vacuo. The residue was purified by column chromatographyon silica gel (hexane/CHCl3/EtOAc = 1:9:0 to 2:18:5) to givethe product (149 mg, 24%) as a pale yellow solid. 1H NMR(DMSO-d6): d 3.65-3.72 (4H, m), 3.75-3.82 (4H, m), 7.44 (1H, dd,J = 9.0, 9.0 Hz), 7.93 (1H, ddd, J = 8.3, 8.3, 6.6 Hz), 8.54-8.58 (2H,m), 10.21 (1H, s); MS (ESI) m/z [M+H]+ 306. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | To a solution of <strong>[84539-22-0]4-(5-bromopyrimidin-2-yl)morpholine</strong> (3;6.00 g, 24.6 mmol) in THF (100 mL) was added n-BuLi (1.59 M,19.0 mL, 30.2 mmol) at 78 C under an argon atmosphere. Afterbeing stirred at 78 C for 10 min, DMF (2.85 mL, 36.9 mmol)was added, and the mixture was warm to 0 C over 1 h. After beingstirred at 0 C for 1 h, the mixture was diluted with H2O, andextracted with EtOAc. The organic layer was dried over Na2SO4,and concentrated in vacuo. The residue was purified by columnchromatography on silica gel (hexane/EtOAc) to give the product(2.86 g, 60%). 1H NMR (CDCl3): d 3.75-3.82 (4H, m), 3.95-4.02(4H, m), 8.73 (2H, s), 9.79 (1H, s); MS (ESI) m/z [M+H]+ 194. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; at 80℃; for 2.5h;Inert atmosphere; | General procedure: To a solution of 4-(5-bromopyrimidin-2-yl)morpholine (17;4.10 g, 16.8 mmol) and ethyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (6.34 g, 21.8 mmol) in DME(82 mL)/H2O (41 mL) were added Na2CO3 (5.34 g, 50.4 mmol),and Pd(PPh3)4 (1.94 g, 1.68 mmol) under an argon atmosphere.The mixture was stirred at 80 C for 2.5 h. After being cooled toroom temperature, the mixture was diluted with H2O and EtOAc.The mixture was filtered, and the filtrate was separated. Theorganic layer was washed with H2O and brine, dried over Na2SO4,and concentrated in vacuo. The residue was purified by columnchromatography on silica gel (hexane/EtOAc = 17:3 to 3:2) and columnchromatography on amino functionalized silica gel (hexane/EtOAc = 9:1 to 7:3) to give the product (5.29 g, 96%) as a colorlesssolid. 1H NMR (DMSO-d6): d 1.19 (3H, t, J = 7.1 Hz), 3.64-3.79 (8H,m), 3.72 (2H, s), 4.10 (2H, q, J = 7.1 Hz), 7.25 (1H, d, J = 7.6 Hz),7.35-7.45 (1H, m), 7.50-7.58 (2H, m), 8.70 (2H, s); MS (ESI) m/z[M+H]+ 328. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
A 1 dram vial was charged with aryl bromide (122 mg, 0.5 mmol), aryl boronic acid (196 mg, 0.75 mmol) and K3PO4 (172 mg, 0.75 mmol). 2 wt % TPGS is added to the vial (1 mL) and the mixture is set to stir for about 5 min. The catalyst solution is added to the reaction mixture (0.25 mL, 0.5 mol % Pd) and the reaction vessel is purged with argon, sealed with Teflon and set to stir for 1.5 hrs at 45 C. |
Tags: 84539-22-0 synthesis path| 84539-22-0 SDS| 84539-22-0 COA| 84539-22-0 purity| 84539-22-0 application| 84539-22-0 NMR| 84539-22-0 COA| 84539-22-0 structure
[ 886365-79-3 ]
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