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Chemistry
Organic Building Blocks
Amines
methoxycyclohexanamine
trans-4-Methoxycyclohexanamine
Chemistry
Organic Building Blocks
Amines
Ethers Aliphatic Cyclic Hydrocarbons
methoxycyclohexanamine
cyclohexyl

[ CAS No. 121588-79-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
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3d Animation Molecule Structure of 121588-79-2
Chemical Structure| 121588-79-2
Chemical Structure| 121588-79-2
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Quality Control of [ 121588-79-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 121588-79-2 ]

SDS Specification
Alternatived Products of [ 121588-79-2 ]

Product Details of [ 121588-79-2 ]

CAS No. :121588-79-2 MDL No. :MFCD20278175
Formula : C7H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :SDMXLAZIFYYECU-UHFFFAOYSA-N
M.W : 129.20 Pubchem ID :409910
Synonyms :

Calculated chemistry of [ 121588-79-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.44
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 0.47
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : 0.94

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.87
Solubility : 17.4 mg/ml ; 0.135 mol/l
Class : Very soluble
Log S (Ali) : -0.78
Solubility : 21.5 mg/ml ; 0.166 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.82
Solubility : 19.7 mg/ml ; 0.153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 121588-79-2 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P210-P240-P241-P242-P243-P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P403+P235-P405-P501 UN#:2733
Hazard Statements:H226-H302-H335-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 121588-79-2 ]

* 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.

  • Downstream synthetic route of [ 121588-79-2 ]

[ 121588-79-2 ] Synthesis Path-Downstream   1~43

  • 1
  • [ 61367-42-8 ]
  • [ 121588-79-2 ]
Reference： [1]Journal of Medicinal Chemistry,1977,vol. 20,p. 279 - 290
[2]Journal of the Chemical Society B: Physical Organic,1971,p. 1047 - 1050
  • 2
  • [ 330785-84-7 ]
  • [ 121588-79-2 ]
  • C25H34ClN5O4 [ No CAS ]
Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 5460 - 5465
  • 3
  • [ 121588-79-2 ]
  • [ 5334-40-7 ]
  • N-((1r,4r)-4-methoxycyclohexyl)-4-nitro-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 4
  • [ 121588-79-2 ]
  • 4-(2-fluorobenzamido)-N-(4-methoxycyclohexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 5
  • [ 121588-79-2 ]
  • N-(4-methoxycyclohexyl)-4-(2-(trifluoromethyl)benzamido)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 6
  • [ 121588-79-2 ]
  • 4-(2-ethylbenzamido)-N-(4-methoxycyclohexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 7
  • [ 121588-79-2 ]
  • 4-(2-methoxybenzamido)-N-(4-methoxycyclohexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 8
  • [ 121588-79-2 ]
  • N-(4-methoxycyclohexyl)-4-(2-(phenylamino)benzamido)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 9
  • [ 121588-79-2 ]
  • 4-(2-((2,3-dimethylphenyl)amino)benzamido)-N-(4-methoxycyclohexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 10
  • [ 121588-79-2 ]
  • 4-(2,6-dimethoxybenzamido)-N-(4-methoxycyclohexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 11
  • [ 121588-79-2 ]
  • N-(4-methoxycyclohexyl)-4-(2,4,6-trimethoxybenzamido)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 12
  • [ 121588-79-2 ]
  • 4-(2,4-difluorobenzamido)-N-(4-methoxycyclohexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 13
  • [ 121588-79-2 ]
  • 4-(3,5-difluorobenzamido)-N-(4-methoxycyclohexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 14
  • [ 121588-79-2 ]
  • 4-(3,5-dichlorobenzamido)-N-(4-methoxycyclohexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 15
  • [ 121588-79-2 ]
  • 4-(4-(difluoromethoxy)benzamido)-N-(4-methoxycyclohexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 16
  • [ 121588-79-2 ]
  • N-(4-methoxycyclohexyl)-4-(4-(pyrrolidin-1-yl)benzamido)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 17
  • [ 121588-79-2 ]
  • N-(4-methoxycyclohexyl)-4-(4-(4-methylpiperazin-1-yl)benzamido)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 18
  • [ 121588-79-2 ]
  • 4-(benzofuran-2-carboxamido)-N-(4-methoxycyclohexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 19
  • [ 121588-79-2 ]
  • N-(3-((4-methoxycyclohexyl)carbamoyl)-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyridine-2-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 20
  • [ 121588-79-2 ]
  • N-(3-((4-methoxycyclohexyl)carbamoyl)-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 21
  • [ 121588-79-2 ]
  • N-(3-((4-methoxycyclohexyl)carbamoyl)-1H-pyrazol-4-yl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 22
  • [ 121588-79-2 ]
  • N-(4-methoxycyclohexyl)-4-(5-phenylfuran-2-carboxamido)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 23
  • [ 121588-79-2 ]
  • N-(3-((4-methoxycyclohexyl)carbamoyl)-1H-pyrazol-4-yl)-5-phenyloxazole-4-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 24
  • [ 121588-79-2 ]
  • 4-amino-N-(4-methoxycyclohexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 25
  • [ 121588-79-2 ]
  • 4-(4,4-difluorocyclohexanecarboxamido)-N-(4-methoxycyclohexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 26
  • [ 121588-79-2 ]
  • N-(4-methoxycyclohexyl)-4-(tetrahydro-2H-pyran-4-carboxamido)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 27
  • [ 121588-79-2 ]
  • 4-(2-(2-fluorophenyl)acetamido)-N-(4-methoxycyclohexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 28
  • [ 121588-79-2 ]
  • N-(4-methoxycyclohexyl)-4-(2-(2-methoxyphenyl)acetamido)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 29
  • [ 121588-79-2 ]
  • 4-(2-(2,6-dichlorophenyl)acetamido)-N-(4-methoxycyclohexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 30
  • [ 121588-79-2 ]
  • 4-benzamido-N-(4-methoxycyclohexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 7536 - 7549
  • 31
  • [ 121588-79-2 ]
  • [ 1160105-56-5 ]
  • 4-(3-isopropyl-1H-pyrazol-4-yl)-N-(trans-4-methoxycyclohexyl)pyrimidin-2-amine [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 2967 - 2987
  • 32
  • [ 121588-79-2 ]
  • [ 1228013-60-2 ]
  • ethyl 2-(5-bromo-3-(trans-4-methoxycyclohexylamino)pyrazin-2-ylamino)acetate [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 5323 - 5333
  • 33
  • [ 121588-79-2 ]
  • [ 1228013-85-1 ]
  • 6-bromo-4-((trans)-4-methoxycyclohexyl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1H)-one [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 5323 - 5333
  • 34
  • [ 121588-79-2 ]
  • (R)-2-(6-(2,5-dichloropyrimidin-4-yl)-1-oxoisoindolin-2-yl)-N-((S)-2-hydroxy-1-(3-methoxyphenyl)ethyl)propanamide [ No CAS ]
  • (2R)-2-[6-(5-chloro-2-[trans-4-methoxycyclohexyl]amino}pyrimidin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
50.1% With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; ethanol; at 80℃;Inert atmosphere; Example 625: (2R)-2-[6-(5-chloro-2-[trans-4-methoxycyclohexyl]amino}pyrimidin-4-yl)-1 - oxo-2,3-dihydro-1 H-isoindol-2-y l]-N-[(1 S)-2-hydroxy-1 -(3- methoxyphenyl)ethyl]propanamide (3479) (3480) A mixture of (R)-2-(6-(2,5-dichloropyrimidin-4-yl)-1-oxoisoindolin-2-yl)-N-((S)-2-hydroxy-1-(3- methoxyphenyl)ethyl)propanamide (Preparation 352, 0.1 g, 0.199 mmol), DIPEA (0.070 ml, 0.399 mmol) and trans 4-methoxycyclohexanamine (0.039 g, 0.299 mmol) (0.024 ml, 0.232 mmol) in 1 :1 EtOH:dioxane (1 mL) was heated at 80C under nitrogen overnight. The mixture was allowed to cool to room temperature and was concentrated under vacuum. The residue was dissolved in EtOAc and transferred into a separating funnel. 1 N HCI was added and the crude product was extracted with EtOAc. The combined organic extracts were washed with NaHC03, brine, dried (MgS04) and absorbed on silica. The crude product was purified by chromatography on the Companion (12 g column, 0- 5 % MeOH in DCM) to afford the title compound (0.06g, 050.1 %) as a white solid after trituration and evaporation from Et.20. 1 H NMR (DMSO-d6) delta: 8.56 (d, 1 H), 8.44 (s (br), 1 H), 8.07 - 8.01 (m, 1 H), 7.97 (d, 1 H), 7.75 (d, 1 H), 7.52 (s (br), 1 H), 7.28 - 7.19 (m, 1 H), 6.93 - 6.85 (m, 2H), 6.83 - 6.76 (m, 1 H), 5.06 - 4.96 (m, 1 H), 4.89 (t, 1 H), 4.85 - 4.80 (m, 1 H), 4.77 (d, 1 H), 4.60 (d, 1 H), 3.75 (s, 3H), 3.73 - 3.63 (m, 1 H), 3.57 - 3.52 (m, 2H), 3.23 (s, 3H), 3.16 - 3.06 (m, 1 H), 2.05 - 1.91 (m, 4H), 1.45 (d, 3H), 1.39 - 1.13 (m, 4H). LCMS: [M+H]+ = 594.
Reference： [1]Patent: WO2017/68412,2017,A1 .Location in patent: Page/Page column 633
  • 35
  • [ 121588-79-2 ]
  • (S)-2-(3-(2,5-dichloropyrimidin-4-yl)-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-N-(2-hydroxy-1-(m-tolyl)ethyl)acetamide [ No CAS ]
  • 2-[3-(5-chloro-2-[trans-4-methoxycyclohexyl]amino}pyrimidin-4-yl)-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
52 mg With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 90℃; for 16h;Inert atmosphere; Example 660: 2-[3-(5-chloro-2-[trans-4-methoxycyclohexyl]amino}pyrimidin-4-yl)-5-oxo- 5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide (3567) DIPEA (59.9 muIota, 0.343 mmol) was added to a stirred solution of (S)-2-(3-(2,5-dichloropyrimidin- 4-yl)-5-oxo-5H-pyrrolo[3^-b]pyridin-6(7H)-yl)-N-(2-hydroxy-1-(m-tolyl)ethyl)acetarnide (80 mg, 0.137 mmol) and (1 r,4r)-4-methoxycyclohexanamine (26.6 mg, 0.206 mmol) in dioxane (1 mL) under nitrogen. The mixture was heated to 90 C and stirred for 16 h. The mixture was allowed to cool to room temperature and was diluted with EtOAc (20 mL) and water (20 mL). The phases were separated and the aqueous layer was extracted with EtOAc (2 x 20 mL). The combined organic extracts were washed with brine (60 mL), dried (MgS0 ) and concentrated. The crude product was purified by chromatography (SiO2, 24 g column, 0-10% MeOH in DCM) to afford a beige solid. The product was loaded onto a column packed with SCX (0.5 g) in MeOH. The column was washed with MeOH and the product eluted with 0.7 M ammonia in MeOH. The resulting mixture was concentrated in vacuo to afford the title compound (52 mg, 66.4 %) as a beige solid. 1 H NMR (DMSO-d6, 400 MHz) delta 9.09 (1 H, s), 8.54 (1 H, d), 8.48 (1 H, s (br)), 8.40 (1 H, d), 7.62 (1 H, s (br)), 7.21 (1 H, t), 7.15 - 7.08 (2H, m), 7.07 - 7.03 (1 H, m), 4.91 (1 H, t), 4.88 - 4.80 (1 H, m), 4.64 (2H, s), 4.34 (1 H, d), 4.29 (1 H, d), 3.77 - 3.62 (1 H, m), 3.61 - 3.50 (2H, m), 3.22 (3H, s), 3.17 - 3.05 (1 H, m), 2.29 (3H, s), 2.10 - 1.84 (4H, m), 1.41 - 1.24 (2H, m), 1.24 - 1.11 (2H, m). LCMS: [M+H]+ = 565.
Reference： [1]Patent: WO2017/68412,2017,A1 .Location in patent: Page/Page column 652; 653
  • 36
  • [ 121588-79-2 ]
  • (R)-2-(6-(2,5-dichloropyrimidin-4-yl)-1-oxoisoindolin-2-yl)-N-((S)-2-hydroxy-1-(m-tolyl)ethyl)propanamide [ No CAS ]
  • (2R)-2-[6-(5-chloro-2-[trans-4-methoxycyclohexyl]amino}pyrimidin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 80℃;Inert atmosphere; Example 625: (2R)-2-[6-(5-chloro-2-[trans-4-methoxycyclohexyl]amino}pyrimidin-4-yl)-1 - oxo-2,3-dihydro-1 H-isoindol-2-y l]-N-[(1 S)-2-hydroxy-1 -(3- methoxyphenyl)ethyl]propanamide (3479) (3480) A mixture of (R)-2-(6-(2,5-dichloropyrimidin-4-yl)-1-oxoisoindolin-2-yl)-N-((S)-2-hydroxy-1-(3- methoxyphenyl)ethyl)propanamide (Preparation 352, 0.1 g, 0.199 mmol), DIPEA (0.070 ml, 0.399 mmol) and trans 4-methoxycyclohexanamine (0.039 g, 0.299 mmol) (0.024 ml, 0.232 mmol) in 1 :1 EtOH:dioxane (1 mL) was heated at 80C under nitrogen overnight. The mixture was allowed to cool to room temperature and was concentrated under vacuum. The residue was dissolved in EtOAc and transferred into a separating funnel. 1 N HCI was added and the crude product was extracted with EtOAc. The combined organic extracts were washed with NaHC03, brine, dried (MgS04) and absorbed on silica. The crude product was purified by chromatography on the Companion (12 g column, 0- 5 % MeOH in DCM) to afford the title compound (0.06g, 050.1 %) as a white solid after trituration and evaporation from Et.20. 1 H NMR (DMSO-d6) delta: 8.56 (d, 1 H), 8.44 (s (br), 1 H), 8.07 - 8.01 (m, 1 H), 7.97 (d, 1 H), 7.75 (d, 1 H), 7.52 (s (br), 1 H), 7.28 - 7.19 (m, 1 H), 6.93 - 6.85 (m, 2H), 6.83 - 6.76 (m, 1 H), 5.06 - 4.96 (m, 1 H), 4.89 (t, 1 H), 4.85 - 4.80 (m, 1 H), 4.77 (d, 1 H), 4.60 (d, 1 H), 3.75 (s, 3H), 3.73 - 3.63 (m, 1 H), 3.57 - 3.52 (m, 2H), 3.23 (s, 3H), 3.16 - 3.06 (m, 1 H), 2.05 - 1.91 (m, 4H), 1.45 (d, 3H), 1.39 - 1.13 (m, 4H). LCMS: [M+H]+ = 594. Prepared using an analogous procedure to Example 625, from the appropriate (3482) dichloropyrimidine
Reference： [1]Patent: WO2017/68412,2017,A1 .Location in patent: Page/Page column 633; 635
  • 37
  • [ 121588-79-2 ]
  • (trans)-3-(5-fluoro-2-methoxyphenoxy)cyclobutanecarboxylic acid [ No CAS ]
  • (trans)-3-(5-fluoro-2-methoxyphenoxy)-N-((trans)-4-methoxycyclohexyl)cyclobutanecarboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% To a DMF (2 mL) solution of (trans)- 3-(5-fluoro-2- methoxyphenoxy)cyclobutanecarboxylic acid (Intermediate 69) (50 mg, 0.21 mmol) was added HATU (1 19 mg, 0.312 mmol) and N,N-diisopropylethylamine (0.1 1 mL, 0.62 mmol). After 10 minutes, 4-((frans)-4-aminocyclohexyl)morpholin-3-one (Intermediate 73) (41 mg, 0.21 mmol) was added, and the mixture was stirred for 2 h, diluted with water and MeOH, and loaded onto a semi-prep HPLC (NH4OH as modifier) to afford the title compound as a light tan solid (43 mg, 49%). 1H NMR (400 MHz, CD3OD) delta 1 .26-1 .41 (m, 2 H), 1 .60-1 .70 (m, 4 H), 1 .90-1 .99 (m, 2 H), 2.29-2.41 (m, 2 H), 2.59 (ddd, J = 13, 7, 4 Hz, 2 H), 3.04 (dt, J = 10, 5 Hz, 1 H), 3.27 (dt, J = 3, 2 Hz, 2 H), 3.29-3.34 (m, 2 H), 3.56-3.62 (m, 1 H), 3.77 (s, 3 H), 3.80-3.86 (m, 2 H), 4.08 (s, 2 H), 4.25-4.34 (m, 1 H), 6.48-6.61 (m, 2 H), 6.87 (dd, J = 9, 5 Hz, 1 H); LC-MS (LC-ES) M+H = 421 .
Reference： [1]Patent: WO2018/69863,2018,A1 .Location in patent: Page/Page column 370-371
  • 38
  • [ 121588-79-2 ]
  • 4-chloro-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-3-quinolinecarboxamide [ No CAS ]
  • 7-fluoro-4-((trans-4-methoxycyclohexyl)amino)-6-(6-(methoxymethyl)pyridin-3-yl)quinoline-3-carboxamide [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2018,vol. 61,p. 3823 - 3841
  • 39
  • [ 121588-79-2 ]
  • [ 1428368-75-5 ]
  • 4-(3,5-dimethylisoxazol-4-yl)-N-((1r,2r)-4-methoxycyclohexyl)-2-nitroaniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In tetrahydrofuran; at 60℃; for 84h; 4-(4-fluoro-3-nitrophenyl)-3,5-dimethylisoxazole (0.609 g, 2.58 mmol) was dissolved in dry THF (20ml) and TEA (1.079 ml, 7.74 mmol). (lr,4r)-4-methoxycyclohexanamine (0.4 g, 3.10 mmol) was added and the reaction warmed to 60C and left to stir at rt for 84h. After cooling to rt the reaction mixture was poured into ice water (100ml), then extracted with ethyl acetate (2 x 100ml). Combined organics were concentrated in vacuo (azeotroping with acetonitrile) to afford the crude 4-(3,5-dimethylisoxazol-4-yl)- N-((lr,4r)-4-methoxycyclohexyl)-2-nitroaniline (1.1 g, 3.12 mmol, >100%), which was used without purification in the next step; Rt 2.40 min (method 1); m/z 346 (M+H)+
Reference： [1]Patent: WO2018/73586,2018,A1 .Location in patent: Page/Page column 99
  • 40
  • [ 121588-79-2 ]
  • 5-chloro-6-ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}pyrazine-2-carboxamide [ No CAS ]
  • 6-ethyl-5-[(1r,4r)-4-methoxycyclohexyl]amino}-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}pyrazine-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
52% In 1-methyl-pyrrolidin-2-one; at 200℃; for 0.5h;Microwave irradiation; To a mixture of 5-chloro-6-ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}pyrazine-2-carboxamide (11,100 mg, 0.205 mmol) and NMP (1.5 mL) was added <strong>[121588-79-2](1r,4r)-4-methoxycyclohexan-1-amine</strong> (106 mg, 0.820 mmol), and the mixture was irradiated with microwaves at 200 C for 30 min. After the mixture was cooled, saturated aqueous NaHCO3 solution was added, and the resulting slurry was extracted with EtOAc. The organic layer was washed with brine, dried over anhydrous MgSO4, and concentrated in vacuo.The residue was purified by silica gel column chromatography (CHCl3/MeOH/28% aqueous NH3=100:0:0 to 200:10:1). The resulting product was solidified from EtOAc, filtered and dried to give 12c (62 mg,52%) as a yellow solid. 1H NMR (DMSO-d6): delta 1.10-1.28 (2H, m), 1.18(3H, t, J=7.4 Hz), 1.33-1.63 (4H, m), 1.73-1.86 (2H, m), 1.89-2.00(2H, m), 2.00-2.11 (2H, m), 2.14 (3H, s), 2.18-2.64 (11H, m), 2.56(2H, q, J=7.3 Hz), 3.05-3.19 (1H, m), 3.22-3.39 (2H, m), 3.26 (3H, s),3.75-3.95 (1H, m), 3.80 (3H, s), 6.66 (1H, d, J=7.6 Hz), 6.78 (1H, d,J=8.4 Hz), 7.05 (1H, d, J=2.4 Hz), 7.18 (1H, d, J=2.8 Hz), 7.24(1H, dd, J=2.4, 8.8 Hz), 7.50 (1H, d, J=2.8 Hz), 11.01 (1H, s); MS(ESI) m/z [M+H]+ 581; HRMS (ESI) m/z Calcd for C31H49N8O3[M+H]+: 581.3922, Found: 581.3924.
Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 1683 - 1692
  • 41
  • [ 121588-79-2 ]
  • C25H18F3N5O2 [ No CAS ]
  • C32H30F3N5O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With acetic acid; In 1,4-dioxane; for 15h;Reflux; 4.71 g (10 mmol) of compound VII was dissolved in 20 ml of 1,4-dioxane.Add to the solution1.937 g (15 mmol) of <strong>[121588-79-2]trans-<strong>[121588-79-2]4-methoxycyclohexylamine</strong></strong> and 0.12 ml of glacial acetic acid,The mixture was heated to reflux for 15 hours, and the reaction mixture was concentrated under reduced pressure, and then evaporated,The solid was dispersed, suction filtered, and the filter cake was washed with 10 ml of ethanol and dried.Crude4.62g,The yield was 78.4%.
Reference： [1]Patent: CN109748903,2019,A .Location in patent: Paragraph 0072; 0073; 0074; 0075; 0076; 0077; 0078-0080
  • 42
  • [ 121588-79-2 ]
  • [ 1332729-85-7 ]
  • C23H25ClN6O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In N,N-dimethyl-formamide; at 0 - 20℃; for 5.5h; General procedure: To a suspension of 9 (26.6 g, 76.3 mmol) in N,N-dimethylformamide (380 mL) was added 1-amino-2-methyl-propan-2-ol (8.16 g, 91.5 mmol) and triethylamine (31.9 mL, 228 mmol) at 0 C. The reaction mixture was stirred at room temperature for 5.5 h. Then the reaction mixture was diluted with cold water (1000 mL) and the mixture was stirred at room temperature for 1 h. The resulting precipitate was collected and washed with water. The precipitate was triturated with a mixture of diethyl ether and diisopropyl ether (1:1, 60 mL) to give the title compound (27.7 g, 83%) as a tan colored powder.
Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3440 - 3450
  • 43
  • [ 150-76-5 ]
  • [ 121588-79-2 ]
  • [ 130290-78-7 ]
Reference： [1]Green Chemistry,2020,vol. 22,p. 1884 - 1893

Tags: 121588-79-2 synthesis path| 121588-79-2 SDS| 121588-79-2 COA| 121588-79-2 purity| 121588-79-2 application| 121588-79-2 NMR| 121588-79-2 COA| 121588-79-2 structure

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Chemistry
Organic Building Blocks
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methoxycyclohexanamine
Chemistry
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methoxycyclohexanamine
Chemistry
Organic Building Blocks
Aliphatic Cyclic Hydrocarbons
cyclohexyl
Chemistry
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