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Chemical Structure| 1421372-94-2
Chemical Structure| 1421372-94-2
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Product Details of [ 1421372-94-2 ]

CAS No. :1421372-94-2 MDL No. :MFCD28167946
Formula : C20H16FN5O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SZTYQQYYIMVETL-UHFFFAOYSA-N
M.W : 393.37 Pubchem ID :71239058
Synonyms :

Calculated chemistry of [ 1421372-94-2 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.1
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 109.04
TPSA : 97.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 3.72
Log Po/w (WLOGP) : 4.86
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 1.44
Consensus Log Po/w : 2.96

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.83
Solubility : 0.00584 mg/ml ; 0.0000148 mol/l
Class : Moderately soluble
Log S (Ali) : -5.47
Solubility : 0.00135 mg/ml ; 0.00000343 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.9
Solubility : 0.0000494 mg/ml ; 0.000000126 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.06

Safety of [ 1421372-94-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1421372-94-2 ]

* 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.

  • Upstream synthesis route of [ 1421372-94-2 ]
  • Downstream synthetic route of [ 1421372-94-2 ]

[ 1421372-94-2 ] Synthesis Path-Upstream   1~10

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  • [ 1421372-66-8 ]
Reference: [1] Patent: WO2013/14448, 2013, A1,
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 20, p. 8249 - 8267
[3] European Journal of Medicinal Chemistry, 2017, vol. 135, p. 12 - 23
[4] Patent: WO2017/117070, 2017, A1,
[5] Patent: EP3216786, 2017, A1,
[6] Patent: CN107188888, 2017, A,
[7] Patent: CN107216313, 2017, A,
[8] Patent: CN107793413, 2018, A,
[9] Patent: CN108623567, 2018, A,
[10] European Journal of Medicinal Chemistry, 2019, p. 367 - 380
  • 2
  • [ 1032452-86-0 ]
  • [ 1075705-01-9 ]
  • [ 1421372-94-2 ]
YieldReaction ConditionsOperation in experiment
99% at 80℃; for 6 h; in room temperature,1000 ml of 2-pentanol was added to a 2 L reaction flask,50 g of 3- (2-chloro-4-pyrimidinyl) -1-methyl -1H- indole,42 g of 4-fluoro-2-methoxy-5-nitroaniline,3.54 g p-toluenesulfonic acid,The mixture was heated to 80 ° C and reacted for 6 hours.The mixture was cooled to 25 ° C to 28 ° C,Filter,The filter cake was washed with 50 ml of 2-pentanol.After the filter cake is dry,Dried in a vacuum oven to give 80.1 g of a yellow solid,Yield: 99.0percent.
97% With toluene-4-sulfonic acid In 1,4-dioxane at 85℃; for 7 h; 3-(2-chloropyrimidin-4-yl)-1-methyl-1H-indole (10.00 g, 41.15 mmol), 4-fluoro-2-methoxy-5-nitroaniline (8.42 g, 45.27 mmol) and 4-methyl-benzenesulfonic acidmonohydrate (8.60 g, 45.27 mmol) were heated at 85 °C in 1,4-dioxane (200 mL) for 7 h.The reaction was cooled to room temperature and diluted with water (150 mL) and 40percent aqNaOH added until pH = 9. The solid was collected by filtration and washed with EtOH (40mL) to afford the yellow solid (15.70 g, 97.0 percent yield): 1H NMR (400 MHz, DMSO-d6)δ9.72 (s, 1H), 8.82 (s, 1H), 8.67 (s, 1H), 8.35 (s, 1H), 8.24 (s, 1H), 7.60 (d, J = 7.7 Hz, 1H),7.48 (dd, J = 20.7, 9.2 Hz, 2H), 7.32 (s, 1H), 7.14 (s, 1H), 4.01 (s, 3H), 3.93 (s, 3H). MS(ESI) m/z 394.3 [M+H]+.
95% at 105℃; for 2.5 h; p-Toluenesulfonic acid hydrate (22.73 g, 119.5 mmol) was added in one portion to a mixture of 3-(2-chloropyrimidin-4-yl)-1-methylindole (Intermediate 130, 24.27 g, 99.58 mmol) and 4-fluoro-2-methoxy-5-nitroaniline (Intermediate 23, 18.54 g, 99.58 mmol) in 2-pentanol (500 mL). The resulting mixture was stirred at 105°C for 2.5h. and then cooled to r.t. The resulting precipitate was collected by filtration, washed with 2-pentanol (50 mL) and dried under vacuum to give some of the desired product as a yellow solid. The filtrate was cooled and the resulting precipitate was collected by filtration and washed with 2-pentanol (10 mL). The two crops of product were combined and triturated with CH3CN to give a solid which was collected by filtration and dried under vacuum to give the title compound (37.4 g, 95percent) as a yellow solid; 1H NMR: 3.92 (3H, s), 4.01 (3H, s), 7.13 (1H, dd), 7.27-7.36 (1H, m), 7.40-7.51 (2H, m), 7.59 (1H, d), 8.26 (1H, t), 8.35 (1H, d), 8.61 (1H, s), 8.85 (1H, d), 9.46 (1H, s); m/z: ES- M- 392.
95% at 105℃; for 2.5 h; P-Toluenesulfonic acid hydrate (22.73 g, 119.5 mmol)Was added to a solution of 3- (2-chloropyrimidin-4-yl) -1-methyl-indole (Intermediate 20, 24.27 g, 99.58 mmol)And 4-fluoro-2-methoxy-5-nitroaniline (Intermediate 22, 18.54 g, 99.58 mmol)In a mixture of 2-pentanol (500 mL).The resulting mixture was stirred at 105 ° C for 2.5 hours.Then cooled to room temperature.The resulting precipitate was collected by filtration,Washed with 2-pentanol (50 mL), dried under vacuum,Some of the desired product was obtained as a yellow solid. The filtrate was cooled,The resulting precipitate was collected by filtration,Washed with 2-pentanol (10 mL).The two batches were combined and ground with CH? CN to obtain a solid,The solid was collected by filtration, dried under vacuum,The title compound was obtained as a yellow solid (37.4 g, 95percent).
94.6% at 105℃; for 3 h; 4-fluoro-2-methoxy-5-nitroaniline (1.40 g, 7.52 mmol),3-(2-chloropyrimidin-4-yl)-1-methyl-1H-indole (1.83 g, 7.52 mmol) was dissolved in 2-pentanol (50 mL).Then p-toluenesulfonic acid monohydrate (1.55 g, 9.0 mmol) was added.The reaction solution was stirred at 105°C for 3 hours.After the reaction is over,Cool to room temperatureFilter through a suction funnel.The solid was washed with 2-pentanol (50 mL).It was washed with a mixed solvent of dichloromethane (50 mL) and petroleum ether (50 mL).It was then dried in vacuo to give a yellow solid (2.80 g, yield: 94.6percent).
91.5% With toluene-4-sulfonic acid In ethanol at 120℃; Large scale The starting material 3-(2-chloro-4-pyrimidinyl)-1-methyl-1H-indole 2.5 kg (10.26 mol)2 kg (10.74 mol) of 4-fluoro-2-methoxy-5-nitroaniline was added to a 50 L ethanol reactor under stirring.After stirring evenly, the oil bath was heated at 120 ° C, and 2.34 kg (12.31 mol) of p-toluenesulfonic acid was slowly added.Then reflux overnight, the reaction is completed, the heating is stopped, the temperature is lowered to room temperature, and suction filtration is performed.The filter cake was rinsed with 5 L of isopropanol and dried to give a yellow solid 3.7 kg, yield 91.5percent.(HPLC purity >95percent).
87% at 80℃; for 2.5 h; To a 250 mL three-necked flask was added 3- (2-chloropyrimidin-4-yl) -1-methylindole (2.430 g, 10 mmol)4-fluoro-2-methoxy-5-nitroaniline (2.418 g, 13 mmol)And p-toluenesulfonic acid monohydrate (2.850 g, 15 mmol)And 80 mL of 2-pentanol was added,Start stirring and heating,80 reflux 2.5h,After completion (CHCl3:MeOH = 8:1, Rf = 0.5 ) detection reaction, TLC Turn off heating,From a bottle of three bottles with a needle through the plastic plug and slowly into the amount of ethanol,As the temperature decreases,Precipitation of yellow solid,Ice bath to continue to precipitate solid,Filtration, ethanol washing,Dried to give 3.431 g of compound 3 as a yellow solid,Yield 87percent.
85% With toluene-4-sulfonic acid In 2-methyl-propan-1-ol for 6 h; Reflux 40 g (0.164 mol) of SM1, 30.6 g (0.164 mol) of SM2 and 62.3 g (0.328 mol) of mono-p-toluenesulfonic acid monohydrate were added to 200 ml of isobutyl alcohol and warmed to reflux for 6 h. A yellow solid precipitated and dropped to After washing at room temperature, filtration, isopropanol and vacuum drying at 50 ° C 54.8 g of a yellow solid was obtained with a yield of 85.0percent.
76% at 110℃; for 2 h; Microwave irradiation 3-(2-chloropyrimidin-4-yl)-1-methyl-indole (2g, 8.21 mmol) and 4-fluoro-2- methoxy-5-nitro-aniline (1833 mg, 9.85 mmol) were suspended in 2-pentanol. Para- toluenesulfonic acid (1873 mg, 9.85 mmol) was added and the reaction heated to 110 °C for 2 hours under microwave conditions. The reaction mixture was allowed to cool to r.t. and the resulting precipitate collected by filtration, washed with 2-pentanol, triturated with acetonitrile and dried in vacuo to a yellow solid (2453 mg, 76percent). NMR and LC-MS conform to structure and match literature reports.
74% With toluene-4-sulfonic acid In 1,4-dioxane at 95 - 102℃; for 3 h; Intermediate 6: N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
To a 1 L three-neck flask equipped with mechanical agitation, were added 500 mL 1,4-dioxane and 30 g 3-(2-chloropyrimidin-4-yl)-1-methylindole (intermediate 7), 30 g p-toluenesulfonic acid and 46 g 4-fluoro-2-methoxy-5-nitroaniline were added while stirring, then the resultant solid-liquid suspension was heated to 95 to 102°C and reacted for 3 h.
After the result of TLC showed that the reaction was complete, the mixture was cooled to 60°C, diluted conc. aqueous ammonia was added dropwise, pH was adjusted, then cooled to 10 to 15°C and stirred for 30 min, filtered, the filter cake was washed with 5percent NaHCO3 solution once, then cold ethanol once, filtered out and dried at 50°C to deliver 47 g product, yield 74percent, which was used directly in the next step without purification.
62% With toluene-4-sulfonic acid In isopropyl alcohol at 105℃; for 5 h; Inert atmosphere 3. Synthesis of intermediate 006-5 The intermediates 006-2 (75 mg, 307.8 mmol) and 006-4 (57.4 g, 308.4 mmol), 975 mL of isopropyl alcohol, and p-toluenesulfonic acid (63.7 g, 369.9 mmol) were sequentially added into a 2 L four-necked flask under nitrogen atmosphere, and the reaction was heated and maintained at 105°C for 5 h. The reaction mixture was cooled to room temperature and filtered, and the filter cake was washed with 750 mL of isopropanol three times. The filter cake was washed three times with 750 mL of acetonitrile and dried to give 75 g of the intermediate 006-5 (62percent) as a yellow solid. LC-MS: 394.1.
62% With toluene-4-sulfonic acid In isopropyl alcohol at 105℃; for 2.5 h; To a solution of 3-(2-chloropyrimidin-4-yl)-l -methyl- IH-indole (50 mg, 0.205 mmol), and 4-fluoro-2-methoxy-5-nitroaniline (40 mg, 0.215 mmol) in isopropyl alcohol (10 mL) was added 4-methylbenzenesulfonic acid (45 mg, 0.261 mmol). The resulting mixture was heated at 105 °C for 2.5 h. The mixture was cooled to RT. The precipitate was collected by filtration, washed with 2-pentanol (50 mL), and dried under vacuum to afford N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(l-methyl-lH-indol-3- yl)pynmidin-2-amine as a yellow solid (51 mg, 62percent). LC/MS (ESI) m/z 394.1 [M+H]+.
15.5 g With toluene-4-sulfonic acid In butan-1-ol for 1 h; Reflux 4-Methylbenzenesulfonic acid hydrate (8.7 g) was added in one portion to 3-(2- chloropyrimidin-4-yl)-1-methylindole (9.3 g) and 4-fluoro-2-methoxy-5-nitroaniline (7.1 g) in nbutanol (200 mL). The resulting mixture was stirred at reflux for 1 h. The mixture was cooled to room temperature. The precipitate was collected by filtration, washed with n-butanol (50 mL), and dried under vacuum to afford N-(4-fluoro-2-methoxy-5-nitrophenyl)- 4-(1- methylindol-3- yl)pyrimidin-2-amine as a yellow solid (CompoundS, 15.5 g).

Reference: [1] Patent: CN107188888, 2017, A, . Location in patent: Paragraph 0061-0063
[2] European Journal of Medicinal Chemistry, 2017, vol. 135, p. 12 - 23
[3] Patent: WO2013/14448, 2013, A1, . Location in patent: Page/Page column 138
[4] Journal of Medicinal Chemistry, 2014, vol. 57, # 20, p. 8249 - 8267
[5] Patent: CN107043369, 2017, A, . Location in patent: Paragraph 0395; 0396; 0397; 0398
[6] Patent: CN107793413, 2018, A, . Location in patent: Paragraph 0168; 0169; 0174; 0175
[7] Patent: CN108623567, 2018, A, . Location in patent: Paragraph 0056; 0057; 0058
[8] Patent: CN106967050, 2017, A, . Location in patent: Paragraph 0020; 0021
[9] Patent: CN107216313, 2017, A, . Location in patent: Paragraph 0053; 0054
[10] Patent: WO2018/119441, 2018, A1, . Location in patent: Paragraph 00892; 00893
[11] Patent: EP3181559, 2017, A1, . Location in patent: Paragraph 0047
[12] Patent: EP3216786, 2017, A1, . Location in patent: Paragraph 0102-0103
[13] Patent: WO2017/205459, 2017, A1, . Location in patent: Paragraph 0154
[14] Patent: WO2017/117070, 2017, A1, . Location in patent: Paragraph 00103
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Reference: [1] Patent: WO2013/14448, 2013, A1,
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 20, p. 8249 - 8267
[3] Patent: CN107043369, 2017, A,
[4] Patent: EP3216786, 2017, A1,
[5] Patent: WO2017/205459, 2017, A1,
[6] Patent: WO2018/119441, 2018, A1,
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  • [ 945016-63-7 ]
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Reference: [1] Patent: WO2013/14448, 2013, A1,
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 20, p. 8249 - 8267
[3] Patent: WO2017/117070, 2017, A1,
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  • [ 120-72-9 ]
  • [ 1421372-94-2 ]
Reference: [1] Patent: WO2013/14448, 2013, A1,
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 20, p. 8249 - 8267
[3] Patent: WO2017/117070, 2017, A1,
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  • [ 450-91-9 ]
  • [ 1421372-94-2 ]
Reference: [1] Patent: WO2013/14448, 2013, A1,
[2] Patent: CN107043369, 2017, A,
[3] Patent: EP3216786, 2017, A1,
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Reference: [1] Patent: CN107793413, 2018, A,
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Reference: [1] Patent: CN107793413, 2018, A,
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  • [ 1421373-65-0 ]
Reference: [1] Patent: WO2013/14448, 2013, A1,
[2] Patent: WO2013/14448, 2013, A1,
[3] Patent: WO2013/14448, 2013, A1,
[4] Journal of Medicinal Chemistry, 2014, vol. 57, # 20, p. 8249 - 8267
[5] European Journal of Medicinal Chemistry, 2017, vol. 135, p. 12 - 23
[6] Patent: CN107188888, 2017, A,
[7] Patent: CN107216313, 2017, A,
[8] Patent: CN107216313, 2017, A,
[9] Patent: CN107793413, 2018, A,
[10] Patent: CN108623567, 2018, A,
[11] Patent: CN109134435, 2019, A,
  • 10
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Reference: [1] Patent: WO2013/14448, 2013, A1,
[2] Patent: WO2013/14448, 2013, A1,
[3] Patent: WO2013/14448, 2013, A1,
[4] Journal of Medicinal Chemistry, 2014, vol. 57, # 20, p. 8249 - 8267
[5] Patent: CN107188888, 2017, A,
[6] Patent: CN108623567, 2018, A,
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