[ CAS No. 756520-70-4 ] {[proInfo.proName]}

Name: 756520-70-4|4-(2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)ethyl)morpholine|98%
Brand: Ambeed
SKU: A396799
Price: 39.0 USD
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Quality Control of [ 756520-70-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 756520-70-4 ]

Product Details of [ 756520-70-4 ]

CAS No. :	756520-70-4	MDL No. :	MFCD09746214
Formula :	C₁₈H₂₈BNO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCVPIGRFCZZOSL-UHFFFAOYSA-N
M.W :	333.23	Pubchem ID :	46739085
Synonyms :

Calculated chemistry of [ 756520-70-4 ]

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.23
TPSA :	40.16 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.145 mg/ml ; 0.000435 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.311 mg/ml ; 0.000933 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00659 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.46

Safety of [ 756520-70-4 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 756520-70-4 ]

* 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.

Downstream synthetic route of [ 756520-70-4 ]

[ 756520-70-4 ] Synthesis Path-Downstream 1~23

1
[ 3647-69-6 ]
[ 214360-76-6 ]
[ 756520-70-4 ]

Yield	Reaction Conditions	Operation in experiment
78%	With caesium carbonate; potassium iodide; In DMF (N,N-dimethyl-formamide); at 65℃; for 12h;	To a stirred solution of 3-(4,4,5,5-tetramethyl-[1,3,2]dioxaboralan-2-yl)-phenol (1 g, 4.5 mmol from Aldrich) in DMF (100 mL) was added 4-(2-chloroethyl)-morpholine.HCl (930 mg, 5 mmol), Cs2CO3, and KI (40 mg, 0.24 mmol). The suspension was heated to 65 C. for 12 hours, at which time all starting material was consumed. The reaction was cooled, ethyl acetate was added (150 mL) and the organics were extracted with saturated sodium bicarbonate solution. The organics were separated, dried over MgSO4, and dried in vacuo yielding 4-{2-[3-(4,4,5,5-tetramethyl-[1,3,2]dioxaboralan-2-yl)-phenoxy]-ethyl}-morpholine as a white crystalline solid in 78% yield. [0802] 1H NMR (CDCl3, 300 MHz) delta 1.34 (s, 12H), 2.56-2.59 (t, J=4.6, 4H), 2.8-2.88 (m, 2H), 3.71-3.74 (t, J=4.6, 2H), 4.14-4.18 (m, 2H), 7.2-7.4 (m, 4H).

Reference： [1]Patent: US2004/220189,2004,A1 .Location in patent: Page 37

Yield	Reaction Conditions	Operation in experiment
92%

Yield	Reaction Conditions	Operation in experiment
69%		60 Synthesis of 4-{2-[3-(4,4,5,5-tetramethyl-[1,3,2]dioxaboralan-2-yl)-phenoxy]-ethyl}-morpholine: Synthesis of 4-{2-[3-(4,4,5,5-tetramethyl-[1,3,2]dioxaboralan-2-yl)-phenoxy]-ethyl}-morpholine: To a stirred solution of 3-(4,4,5,5-tetramethyl-[1,3,2] dioxaboralan-2-yl)-phenol (1 g, 4.5 mmol from Aldrich) in DMF (100 mL) was added 4-(2-chloro-ethyl)-morpholine.HCl (930 mg, 5 mmol), Cs2CO3, and KI (40 mg, 0.24 mmol). The suspension was heated to 65° C. for 12 hours, at which time all starting material was consumed. The reaction was cooled, ethyl acetate was added (150 mL) and the organics were extracted with saturated sodium bicarbonate solution. The organics were separated, dried over MgSO4, and dried in vacuo yielding 4-{2-[3-(4,4,5,5-tetramethyl-[1,3,2]dioxaboralan-2-yl)-phenoxy]-ethyl}-morpholine as a white crystalline solid in 78% yield. 1H NMR (CDCl3, 300 MHz) δ 1.34 (s, 12H), 2.56-2.59 (t, J=4.6, 4H), 2.8-2.88 (m, 2H), 3.71-3.74 (t, J=4.6, 2H), 4.14-4.18 (m, 2H), 7.2-7.4 (m, 4H). Using Method 2, the Example 60 was obtained in 69% yield from Example 6 and 4-{2-[3-(4,4,5,5-tetramethyl-[1,3,2]dioxaboralan-2-yl)-phenoxy]-ethyl}-morpholine. 1H-NMR (400 MHz, DMSO-d6) δ 7.63 (d, 1H), 7.52 (s, 1H), 7.47 (d, 1H), 7.38 (d, 1H), 7.13 (d, 1H), 7.04 (s, 1H), 6.95 (m, 1H), 6.26 (br s, 1H), 4.14 (m, 2H), 3.73 (m, 4H), 2.97 (m, 1H), 2.82 (m, 2H), 2.60 (m, 4H), 2.90 (m, 2H), 0.67 (m, 2H). MS m/z 380 [M++1].

4
[ 756520-70-4 ]
[ 1202918-64-6 ]
[ 1202918-37-3 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate In 1,4-dioxane; water at 120℃; for 0.333333h; Inert atmosphere; microwave irradiation;	63 Example 63 Synthesis of 5-chloro-3-((5-(3-(2-morpholinoethoxy)phenyl)furan-2-yl)methylene)indolin-2-one To 3-((5-bromofuran-2-yl)methylene)-5-chloroindolin-2-one (50 mg, 0.155 mmol) in dioxane/water (5% water) was added Cs2CO3 (152 mg, 0.466 mmol) and 4-(2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)ethyl)morpholine (62 mg, 0.186 mmol). The mixture was degassed with nitrogen for 5 minutes then heated in microwave for 20 minutes at 120° C. The solution was diluted with water and the solid formed was isolated by filtration. The solid was purified by HPLC to yield 5-chloro-3-((5-(3-(2-morpholinoethoxy)phenyl)furan-2-yl)methylene)indolin-2-one. LCMS (M+1=451).

Reference： [1]Current Patent Assignee: CYLENE PHARMACEUTICALS, INC. - US2010/41635, 2010, A1 Location in patent: Page/Page column 121

5
[ 756520-70-4 ]
[ 1595290-53-1 ]
[ 1595291-59-0 ]

Yield	Reaction Conditions	Operation in experiment
50%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate In 1,4-dioxane-d8; water at 90℃; for 16h; Inert atmosphere;	143 Example 143 tert-butyl lH-indazol-5-yl(2-(3-(2-morpholinoethoxy)phenyl)pyrimidin-4-yl)carbamate A mixture of compound 4-(2-(3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2- yl)phenoxy)ethyl)morpholine (1 g, 3.2 mmol), compound tert-butyl 5-((tert- butoxycarbonyl)(2-chloropyrimidin-4-yl)amino)-lH-indazole-l-carboxylate (670 mg, 1.5 mmol), K2CC"3 (414 mg, 3 mmol) and Pd(dppf)2Cl2 (109 mg, 0.15 mmol) in dioxane (20 mL) and H20 (5 mL) was heated at 90 °C for 16 hrs under N2 atmosphere. Then it was concentrated and the residue was purified by chromatography on silica gel column (eluted with DCM: MeOH = 100: 1 to 20: 1) to give the tile compound (380 mg, yield 50%) as a light red oil.
50%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate In 1,4-dioxane; water at 90℃; for 16h; Inert atmosphere;	143 Example 143 tert-butyl lH-indazol-5-yl(2-(3-(2-morpholinoethoxy)phenyl)pyrimidin-4-yl)carbamate Example 143 tert-butyl lH-indazol-5-yl(2-(3-(2-morpholinoethoxy)phenyl)pyrimidin-4-yl)carbamate A mixture of compound 4-(2-(3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2- yl)phenoxy)ethyl)morpholine (1 g, 3.2 mmol), compound tert-butyl 5-((tert-butoxycarbonyl)(2- chloropyrimidin-4-yl)amino)-lH-indazole-l-carboxylate (670 mg, 1.5 mmol), K2C03 (414 mg, 3 mmol) and Pd(dppf)2Cl2 (109 mg, 0.15 mmol) in dioxane (20 mL) and H20 (5 mL) was heated at 90 °C for 16 hrs under N2 atmosphere. Then it was concentrated and the residue was purified by chromatography on silica gel column (eluted with DCM: MeOH = 100: 1 to 20: 1) to give the tile compound (380 mg, yield 50%>) as a light red oil.

Reference： [1]Current Patent Assignee: SANOFI - WO2014/55999, 2014, A2 Location in patent: Paragraph 0306
[2]Current Patent Assignee: UNIVERSITY OF MINNESOTA SYSTEM - WO2015/157556, 2015, A1 Location in patent: Paragraph 0334

6
4-(2-(3-brominephenoxy)ethyl)morpholine [ No CAS ]
[ 73183-34-3 ]
[ 756520-70-4 ]

Yield	Reaction Conditions	Operation in experiment
78%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 90℃; for 16h; Inert atmosphere;	142 Example 142 4-(2-(3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)phenoxy)ethyl)morpholine A mixture of compound 4-(2-(3-bromophenoxy)ethyl)morpholine (1.1 g, 3.8 mmol), BIPN (1.47 mg, 5.8 mmol), KOAc (0.83 mg, 8.5 mmol) and Pd(dppf)2Cl2 (0.28 mg, 0.38 mmol) in dioxane (15 mL) was heated at 90 °C for 16 hrs under N2 atmosphere. Then it was concentrated and the residue was purified by chromatography on silica gel column (eluted with DCM : MeOH = 100 : 1 to 20 : 1) to give compound the title compound ( 1 g, yield 78%) as a light red oil.
78%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 90℃; for 16h; Inert atmosphere;	142 Example 142 4-(2-(3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)phenoxy)ethyl)morpholine Example 142 4-(2-(3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)phenoxy)ethyl)morpholine ] A mixture of compound 4-(2-(3-bromophenoxy)ethyl)morpholine (1.1 g, 3.8 mmol), BIPN (1.47 mg, 5.8 mmol), KOAc (0.83 mg, 8.5 mmol) and Pd(dppf)2Cl2 (0.28 mg, 0.38 mmol) in dioxane (15 mL) was heated at 90 °C for 16 hrs under N2 atmosphere. Then it was concentrated and the residue was purified by chromatography on silica gel column (eluted with DCM : MeOH = 100 : 1 to 20 : 1) to give compound the title compound ( 1 g, yield 78%) as a light red oil.
	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate In 1,4-dioxane at 90℃; for 12h; Inert atmosphere;	5.2 Step 2: Synthesis of4-[2-[3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2- yl jphenoxy] ethyl ] morpholine 4-[2-(3-bromophenoxy)ethyl]morpholine (1 g, 3.49 mmol, 1.0 eq), PimEL (1.1 g, 4.33 mmol, 1.2 eq), Pd(dppf)Cl2-DCM (300 mg, 0.37 mmol, 0.1 eq) and KOAc (700 mg, 7.13 mmol, 2.0 eq) in dioxane (15.0 mL) was de-gassed and then heated to 90°C for 12 hours under N2. The reaction mixture was filtered and concentrated under reduced pressure to give 4-[2-[3- (4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine (2.3 g, 84.9% yield, 43% purity) as a brown oil. LCMS [M+H]+ m/z :calcd 334.2, found 334.0.

Reference： [1]Current Patent Assignee: SANOFI - WO2014/55999, 2014, A2 Location in patent: Paragraph 0305
[2]Current Patent Assignee: UNIVERSITY OF MINNESOTA SYSTEM - WO2015/157556, 2015, A1 Location in patent: Paragraph 0333
[3]Current Patent Assignee: THESEUS PHARMACEUTICALS INC - WO2021/168074, 2021, A1 Location in patent: Paragraph 0000601; 000604; 000605

7
[ 3240-94-6 ]
[ 756520-70-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium iodide; potassium carbonate / N,N-dimethyl-formamide / 16 h / 20 °C 2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate / 1,4-dioxane / 16 h / 90 °C / Inert atmosphere
	Multi-step reaction with 2 steps 1: potassium iodide; potassium carbonate / N,N-dimethyl-formamide / 16 h / 20 °C 2: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane / 16 h / 90 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: SANOFI - WO2014/55999, 2014, A2
[2]Current Patent Assignee: UNIVERSITY OF MINNESOTA SYSTEM - WO2015/157556, 2015, A1

8
[ 756520-70-4 ]
[ 1595290-14-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / water; 1,4-dioxane-d8 / 16 h / 90 °C / Inert atmosphere 2: trifluoroacetic acid / dichloromethane / 3 h / 20 °C
	Multi-step reaction with 2 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / 1,4-dioxane; water / 16 h / 90 °C / Inert atmosphere 2: trifluoroacetic acid / dichloromethane / 3 h / 20 °C

Reference： [1]Current Patent Assignee: SANOFI - WO2014/55999, 2014, A2
[2]Current Patent Assignee: UNIVERSITY OF MINNESOTA SYSTEM - WO2015/157556, 2015, A1

9
[ 591-20-8 ]
[ 756520-70-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium iodide; potassium carbonate / N,N-dimethyl-formamide / 16 h / 20 °C 2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate / 1,4-dioxane / 16 h / 90 °C / Inert atmosphere
	Multi-step reaction with 2 steps 1: potassium iodide; potassium carbonate / N,N-dimethyl-formamide / 16 h / 20 °C 2: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane / 16 h / 90 °C / Inert atmosphere
	Multi-step reaction with 2 steps 1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 12 h / 0 - 20 °C / Inert atmosphere 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate / 1,4-dioxane / 12 h / 90 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: SANOFI - WO2014/55999, 2014, A2
[2]Current Patent Assignee: UNIVERSITY OF MINNESOTA SYSTEM - WO2015/157556, 2015, A1
[3]Current Patent Assignee: THESEUS PHARMACEUTICALS INC - WO2021/168074, 2021, A1

10
[ 756520-70-4 ]
4-bromo-N-alpha-[(trans-4-[(tert-butoxycarbonyl)amino]methyl}cyclohexyl)carbonyl]-N-[4-(2H-tetrazol-5-yl)phenyl]-L-phenylalaninamide [ No CAS ]
[ 76-05-1 ]
tert-butyl [(trans-4-[(2S)-3-{3'-[2-(morpholin-4-yl)ethoxy]biphenyl-4-yl}-1-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]amino}propan-2-yl]carbamoyl}cyclohexyl)methyl]carbamate trifluoroacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 4-(2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)-ethyl)morpholine; 4-bromo-N-alpha-[(trans-4-[(tert-butoxycarbonyl)amino]methyl}cyclohexyl)carbonyl]-N-[4-(2H-tetrazol-5-yl)phenyl]-L-phenylalaninamide With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In 1,2-dimethoxyethane; ethanol; water at 100℃; for 3h; Stage #2: trifluoroacetic acid In water; acetonitrile	36.A tert-Butyl [(trans-4-[(2S)-3-{3-'-[2-(morpholin-4-yl)ethoxy]biphenyl-4-yl}-1-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]amino}propan-2-yl]carbamoyl}cyclohexyl)methyl]carbamate trifluoroacetate Example 36A tert-Butyl [(trans-4-[(2S)-3-{3-'-[2-(morpholin-4-yl)ethoxy]biphenyl-4-yl}-1-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]amino}propan-2-yl]carbamoyl}cyclohexyl)methyl]carbamate trifluoroacetate 18.4 mg (0.016 mmol) of tetrakis(triphenylphosphine)palladium(0) and 1.2 ml of 2M sodium carbonate solution in water were added to a solution of 100 mg (0.16 mmol) of 4-bromo-N-alpha-[(trans-4-[(tert-butoxycarbonyl)amino]methyl}cyclohexyl) carbonyl]-N-[4-(2H-tetrazol-5-yl)phenyl]-L-phenylalaninamide and 133.0 mg (0.4 mmol) of 4-{2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}morpholine in 1.5 ml of 1,2-dimethoxyethane and 0.5 ml of ethanol. The mixture was stirred at 100° C. for 3 h. The mixture was filtered through kieselguhr and the filtrate was separated by preparative HPLC (mobile phase: gradient of acetonitrile/water with 0.1% trifluoroacetic acid). The product-containing fractions were combined and dried under high vacuum. 112 mg (63% of theory, 77% purity) of the title compound were obtained. LC-MS (Method 1): Rt=0.84 min; MS (ESIpos): m/z=753 [M+H-TFA]+.

Reference： [1]Current Patent Assignee: BAYER AG - US2016/237067, 2016, A1 Location in patent: Paragraph 0564; 0565; 0566

11
[ 756520-70-4 ]
4-bromo-N-alpha-[(trans-4-[(tert-butoxycarbonyl)amino]methyl}cyclohexyl)carbonyl]-N-[4-(2H-tetrazol-5-yl)phenyl]-L-phenylalaninamide [ No CAS ]
trans-4-(aminomethyl)-N-[(2S)-3-{3'-[2-(morpholin-4-yl)ethoxy]biphenyl-4-yl}-1-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]amino}propan-2-yl]cyclohexanecarboxamide hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: sodium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / water; 1,2-dimethoxyethane; ethanol / 3 h / 100 °C 2: hydrogenchloride / water; 1,4-dioxane / 20 °C

Reference： [1]Current Patent Assignee: BAYER AG - US2016/237067, 2016, A1

12
[ 622-40-2 ]
[ 756520-70-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 0 - 20 °C 2: potassium carbonate / N,N-dimethyl-formamide / 8 h / 70 °C
	Multi-step reaction with 2 steps 1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 12 h / 0 - 20 °C / Inert atmosphere 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate / 1,4-dioxane / 12 h / 90 °C / Inert atmosphere

Reference： [1]Wang, Aoli; Li, Xixiang; Chen, Cheng; Wu, Hong; Qi, Ziping; Hu, Chen; Yu, Kailin; Wu, Jiaxin; Liu, Juan; Liu, Xiaochuan; Hu, Zhenquan; Wang, Wei; Wang, Wenliang; Wang, Wenchao; Wang, Li; Wang, Beilei; Liu, Qingwang; Li, Lili; Ge, Jian; Ren, Tao; Zhang, Shanchun; Xia, Ruixiang; Liu, Jing; Liu, Qingsong [Journal of Medicinal Chemistry, 2017, vol. 60, # 20, p. 8407 - 8424]
[2]Current Patent Assignee: THESEUS PHARMACEUTICALS INC - WO2021/168074, 2021, A1

13
[ 46230-78-8 ]
[ 214360-76-6 ]
[ 756520-70-4 ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 8407 - 8424

14
[ 756520-70-4 ]
1-[4-(4-amino-3-{3-[2-(morpholin-4-yl)ethoxy]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: potassium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / 1,4-dioxane; water / 12 h / 90 °C / Inert atmosphere 2: hydrogen; palladium 10% on activated carbon / methanol / 4 h / 20 °C 3: triethylamine / dichloromethane / 1 h / -10 - 20 °C 4: triethylamine / dichloromethane / 16 h / 20 °C

15
[ 756520-70-4 ]
C₂₃H₂₅N₇O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / 1,4-dioxane; water / 12 h / 90 °C / Inert atmosphere 2: hydrogen; palladium 10% on activated carbon / methanol / 4 h / 20 °C

16
[ 756520-70-4 ]
C₂₅H₂₄Cl₃N₇O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: potassium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / 1,4-dioxane; water / 12 h / 90 °C / Inert atmosphere 2: hydrogen; palladium 10% on activated carbon / methanol / 4 h / 20 °C 3: triethylamine / dichloromethane / 1 h / -10 - 20 °C

17
[ 756520-70-4 ]
[ 330793-99-2 ]
C₂₃H₂₃N₇O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In 1,4-dioxane; water at 90℃; for 12h; Inert atmosphere;

18
[ 756520-70-4 ]
1-{5-[(2-bromopyridin-4-yl)oxy]-4-methyl-2,3-dihydro-1H-indole-1-yl}-2-[4-(methylsulfonyl)phenyl]ethanone [ No CAS ]
1-{4-methyl-5-[(2-{3-[2-(morpholine-4-yl)ethoxy]phenyl}pyridin-4-yl)oxy]-2,3-dihydro-1H-indole-1-yl}-2-[4-(methylsulfonyl)phenyl]ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
39.3 mg	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; sodium carbonate In 1,2-dimethoxyethane; water at 130℃; for 0.5h; Microwave irradiation;	8 (Example 8) 1-{4-methyl-5-[(2-{3-[2-(morpholine-4-yl)ethoxy]phenyl}pyridin-4-yl)oxy]-2,3-dihydro-1H-indole-1-yl}-2-[4-(methylsulfonyl)phenyl]ethanone The compound obtained in Example 3b (40.0 mg), 4-{2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}morpholine (39.9 mg) and a [1 and 1' -bis (diphenylphospino) ferrocene] dichloropalladium (II) dichloromethane complex (6.51) The aqueous solution (0.5 mL) of sodium carbonate (25.4 mg) was added to the 1,2-dimethoxyethane (1.5 mL) solution of mg), and it was made to react to it for 30 minutes at 130 degrees C with a microwave reaction apparatus. Water was poured out after cooling reaction mixture to a room temperature, and ethyl acetate extracted 3 times. The mark compound (39.3 mg) was obtained as a colorless solid by refining the residue obtained by distilling off the bottom solvent of decompression after drying with anhydrous sodium sulfate in the doubled organic layer with silica gel column chromatography (ethyl acetate/hexane -> ethyl acetate/dichloromethane).

Reference： [1]Current Patent Assignee: DAIICHI SANKYO COMPANY, LIMITED - JP2016/128387, 2016, A Location in patent: Paragraph 0213-0215

19
[ 756520-70-4 ]
1-{5-[(2-chloropyrimidine-4-yl)oxy]-4-methyl-2,3-dihydro-1H-indole-1-yl}-2-[4-(methylsulfonyl)phenyl]ethanone [ No CAS ]
1-{4-methyl-5-[(2-{3-[2-(morpholine-4-yl)ethoxy]phenyl}pyrimidine-4-yl)oxy]-2,3-dihydro-1H-indole-1-yl}-2-[4-(methylsulfonyl)phenyl]ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
41.5 mg	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; sodium carbonate In 1,2-dimethoxyethane; water at 130℃; for 0.5h; Microwave irradiation;	14 (Example 14) 1-{4-methyl-5-[(2-{3-[2-(morpholine-4-yl)ethoxy]phenyl}pyrimidine-4-yl)oxy]-2,3-dihydro-1H-indole-1-yl}-2-[4-(methylsulfonyl)phenyl]ethanone The compound obtained in Example 11b (35.0 mg), 4-{2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}morpholine (38.2 mg) and a [1 and 1' -bis (diphenylphospino) ferrocene] dichloropalladium (II) dichloromethane complex (6.24) The aqueous solution (0.5 mL) of sodium carbonate (24.3 mg) was added to the 1,2-dimethoxyethane (1.5 mL) solution of mg), and it was made to react to it for 30 minutes at 130 degrees C with a microwave reaction apparatus. Water was poured out after cooling reaction mixture to a room temperature, and ethyl acetate extracted 3 times. The mark compound (41.5 mg) was obtained as a colorless solid by refining the residue obtained by distilling off the bottom solvent of decompression after drying with anhydrous sodium sulfate in the doubled organic layer with amino silica gel column chromatography (ethyl acetate/hexane -> ethyl acetate/dichloromethane).

Reference： [1]Current Patent Assignee: DAIICHI SANKYO COMPANY, LIMITED - JP2016/128387, 2016, A Location in patent: Paragraph 0233-0235

20
[ 756520-70-4 ]
4-[4-[[1-[(1S)-3-[tert-buryl(dimethyl)silyl]oxy-1-methylpropyl]-3-[3-(2-morpholinoethoxy)phenyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; 1,4-dioxane / 3 h / 80 °C / Inert atmosphere 2: tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; caesium carbonate / 1,4-dioxane / 2 h / 130 °C / Microwave irradiation; Sealed tube; Inert atmosphere

Reference： [1]Current Patent Assignee: THESEUS PHARMACEUTICALS INC - WO2021/168074, 2021, A1

21
[ 756520-70-4 ]
4-[4-[[1-[(1S)-3-hydroxy-1-methylpropyl]-3-[3-(2-morpholinoethoxy)- phenyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-2-methylpyrazol-3-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: potassium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; 1,4-dioxane / 3 h / 80 °C / Inert atmosphere 2: tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; caesium carbonate / 1,4-dioxane / 2 h / 130 °C / Microwave irradiation; Sealed tube; Inert atmosphere 3: tetrabutyl ammonium fluoride / tetrahydrofuran / 1 h / 70 °C

Reference： [1]Current Patent Assignee: THESEUS PHARMACEUTICALS INC - WO2021/168074, 2021, A1

22
[ 756520-70-4 ]
(16S)-11,16-dimethyl-19-[3-(2-morpholinoethoxy)phenyl]-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.1^3,7.0^8,12.0^20,24]pentacosa1⁽²²⁾,3,5,7⁽²⁵⁾,8⁽¹²⁾,9,18,20,23-nonaene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: potassium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; 1,4-dioxane / 3 h / 80 °C / Inert atmosphere 2: tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; caesium carbonate / 1,4-dioxane / 2 h / 130 °C / Microwave irradiation; Sealed tube; Inert atmosphere 3: tetrabutyl ammonium fluoride / tetrahydrofuran / 1 h / 70 °C 4: cyanomethylenetributyl-phosphorane / toluene / 12 h / 130 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: THESEUS PHARMACEUTICALS INC - WO2021/168074, 2021, A1

23
[ 756520-70-4 ]
[(3S)-3-(3-bromo-6-chloropyrazolo[4,3-c]pyridin-1-yl)butoxy]-tert-butyldimethylsilane [ No CAS ]
tert-butyl-[(3S)-3-[6-chloro-3-[3-(2-morpholinoethoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]butoxy]dimethylsilane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate In 1,4-dioxane; water at 80℃; for 3h; Inert atmosphere;	5.3 Step 3: Synthesis oftert-butyl-[(3S)-3-[6-chloro-3-[3-(2-morpholinoethoxy)phenyl]pyrazolo[4,3- c ]pyridin-l -yl Jbutoxy] -dimethyl-silane [(3S)-3-(3-bromo-6-chloro-pyrazolo[4,3-c]pyridin-l-yl)butoxy]-tert-butyl- dimethyl-silane (700 mg, 1.67 mmol, 1.0 eq), 4-[2-[3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2- yl)phenoxy] ethyl] morpholine (2.3 g, 2.97 mmol, 43% purity, 1.8 eq), Pd(dppf)Cl2 (130 mg, 0.18 mmol, 0.1 eq) and K2CO3 (600 mg, 4.34 mmol, 2.6 eq) in dioxane (20.0 mL) and H2O (4.0 mL) was de-gassed and then heated to 80°C for 3 hours under N2. The resulting mixture was filtered and washed with EtOAc (20 mL * 3). The combined filtrate diluted with saturated Na2CC>3 aqueous solution (30 mL) and water (30 mL), and then extracted with EtOAc (60 mL). The combined organic layers were washed with brine (60 mL * 2), dried over Na2S04, filtered and concentrated under reduced pressure. The residue was purified by flash chromatography (ISCO; 40 g SepaLlash Silica Llash Column, petroleum ether/EtOAc with EtOAc from 0-100%, 100 mL/min, 254 nm) to afford tert-butyl-[(3S)-3-[6-chloro-3-[3-(2- morpholinoethoxy)phenyl]pyrazolo[4,3-c]pyridin-l-yl]butoxy]-dimethyl-silane (1.1 g, 91.8% yield, 76% purity) as a yellow oil. LCMS [M+H]+ m/z: calcd 545.3, found 545.1. NMR (400MHz, chloroform -r/) d ppm 9.07 (s, 1H), 7.56 - 7.50 (m, 2H), 7.45 (br d, J = 8.1 Hz, 1H), 7.42 (s, 1H), 7.01 (br d, J = 5.8 Hz, 1H), 4.91 (br t, J = 10.4 Hz, 1H), 4.22 (t, J = 5.7 Hz, 2H), 3.77 - 3.74 (m, 4H), 3.64 - 3.55 (m, 1H), 3.16 (dt, J = 3.3, 10.1 Hz, 1H), 2.87 (t, J = 5.6 Hz, 2H), 2.61 (br d, J = 4.6 Hz, 4H), 2.33 - 2.20 (m, 1H), 2.11 - 2.02 (m, 1H), 1.65 (d, J = 6.8 Hz, 3H), 0.89 (s, 9H), -0.04 (d, J = 15.3 Hz, 6H).

Reference： [1]Current Patent Assignee: THESEUS PHARMACEUTICALS INC - WO2021/168074, 2021, A1 Location in patent: Paragraph 000601; 000606-000608

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H200	Unstable explosive
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H202	Explosive; severe projection hazard
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H261	In contact with water releases flammable gas
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Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H315	Causes skin irritation
H316	Causes mild skin irritation
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 756520-70-4 ] {[proInfo.proName]}

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[ 756520-70-4 ] Synthesis Path-Downstream 1~23

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Organoboron

Aryls

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Esters

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Morpholines

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