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[ CAS No. 89943-34-0 ]

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Chemical Structure| 89943-34-0
Chemical Structure| 89943-34-0
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Product Details of [ 89943-34-0 ]

CAS No. :89943-34-0 MDL No. :MFCD09027594
Formula : C7H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WYPPFWXTKDBNSZ-UHFFFAOYSA-N
M.W :154.17 g/mol Pubchem ID :53407822
Synonyms :

Calculated chemistry of [ 89943-34-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.63
TPSA : 57.37 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) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 0.45
Log Po/w (WLOGP) : 0.69
Log Po/w (MLOGP) : -0.3
Log Po/w (SILICOS-IT) : 0.6
Consensus Log Po/w : 0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.35
Solubility : 6.87 mg/ml ; 0.0446 mol/l
Class : Very soluble
Log S (Ali) : -1.22
Solubility : 9.23 mg/ml ; 0.0599 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.91
Solubility : 1.91 mg/ml ; 0.0124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 89943-34-0 ]

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 [ 89943-34-0 ]

* 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 [ 89943-34-0 ]

[ 89943-34-0 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 1187344-41-7 ]
  • [ 89943-34-0 ]
  • [ 1258492-33-9 ]
YieldReaction ConditionsOperation in experiment
3.7% With caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene;palladium diacetate; In 1,4-dioxane; at 160.0℃; for 1.5h;Microwave irradiation; A mixture of N-(2-(2,5-dichloropyrimidin-4-ylamino)-5-methoxyphenyl) methanesulfonamide (100 mg, 0.27 mmol), <strong>[89943-34-0]4,6-dimethoxypyridin-3-amine</strong> (75 mg, 0.33 mmol), palladium acetate (1 mg, 0.005 mmol), Xantphos (5 mg, 0.009 mmol) and cesium carbonate (360 mg, 1.1 mmol) in 1,4-dioxane (2 mL) was stirred at 1600C in the microwave for 90 min then diluted with water (5 mL) and extracted with ethyl acetate (5 mL). The organic layer was washed with brine (5 mL), dried (MgSO4) and concentrated in vacuo then was purified by preparative HPLC to afford the title compound (5 mg, 3.7%). 1H NMR (d6- DMSO) delta 8.35 (br s, IH), 8.06 (s, IH), 8.00 (d, IH), 7.61 (d, IH), 6.90 (d, IH), 6.69 (d, IH), 6.42 (s, IH), 3.81 (s, 3H), 3.75 (d, 6H), 2.91 (s, 3H); LCMS method B, (ES+) 481, RT = 7.25 min.
  • 2
  • [ 89943-34-0 ]
  • [ 1416324-68-9 ]
  • [ 1419610-69-7 ]
YieldReaction ConditionsOperation in experiment
64.6% In isopropyl alcohol;Reflux; 1-(((1 S,3S)-3-(((4,6-Dimethoxypyridin-3-yl)amino)methyl)-3-hvdroxy-1- methylcvclohexaneyl)methyl)-1 H-benzordlimidazole-6-carbonitrileA mixture of 1-(((3S,5S)-5-methyl-1-oxaspiro[2.5]octan-5-yl)methyl)-1 H- benzo[d]imidazole-6-carbonitrile (100 mg, 0.355 mmol) and <strong>[89943-34-0]4,6-bis(methyloxy)-3-pyridinamine</strong> (1 10 mg, 0.71 1 mmol) in isopropanol (10 mL) was heated to reflux overnight. The reaction mixture was cooled to RT, and solvent was removed. The residue was redissolved in DCM and hexane was added. The solvent was removed, and the residue was purified via silica gel chromatography (ISCO, 40 g Silica, 40 mL/min, 0%-10% MeOH/CH2CI2). Fractions with product were collected and concentrated to afford 1-(((1 S,3S)-3-(((4,6-dimethoxypyridin-3- yl)amino)methyl)-3-hydroxy-1-methylcyclohexaneyl)methyl)-1 H-benzo[d]imidazole-6-carbonitrile (100 mg, 64.6% yield). MS (m/z) 436 (M+H+).
  • 3
  • [ 89943-34-0 ]
  • [ 1416324-68-9 ]
  • [ 1419608-70-0 ]
  • 4
  • [ 607373-84-2 ]
  • [ 89943-34-0 ]
YieldReaction ConditionsOperation in experiment
99% With palladium 10% on activated carbon; hydrogen; In tetrahydrofuran; under 1500.15 Torr; for 7.0h; To a QianCap glass reactor (1850 mL) equipped with magnetic stirrer was added C-7B2 (40 g, 217 mmol) followed by THF (500 mL). Next, 10% palladium on carbon (1.5 g) was added in one portion and the reactor was connected to the source of the hydrogen. Hydrogen pressure was set at 2 bar and reaction was well stirred for 7 h under continuous flow of hydrogen. After that time, UPLCMS analysis showed complete conversion of starting material. The reaction mixture was filtered through the Cellite pad and the filtrate was concentrated in vacuo. As a result, amine C-7B was obtained as a brown solid (33g, 99% yield).
  • 5
  • [ 4487-56-3 ]
  • [ 89943-34-0 ]
  • 6
  • [ 89943-34-0 ]
  • 6-chloro-3-(3-methyl-2-oxobutylidene)-1H-indol-2-one [ No CAS ]
  • N-(5-chloro-2-fluorophenyl)prop-2-ynamide [ No CAS ]
  • N-(5-chloro-2-fluorophenyl)-4-(6-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl)-1-(4,6-dimethoxypyridin-3-yl)-5-(propan-2-yl)-1H-pyrrole-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With acetic acid; at 85.0℃; for 16.0h;Sealed tube; To a 100 mL flask equipped with magnetic stirring bar, compounds C-4A (7.79 g, 30 mmol, 1 eq), C-7B (4.68 g, 30 mmol, 1 eq) and C-6B (6 g, 30 mmol, 1 eq) were added followed by AcOH (60 mL), and the flask was tightly closed with plastic stopper. The mixture was heated up to 85 C (temperature of the heating bath) and stirred at this temperature for 16 h. After that time UPLCMS analysis showed almost full consumption of starting materials (which equals to 40 % of a product peak area). Reaction mixture was cooled to around 15 C and abundant red solid precipitate was separated by filtration from the reaction mixture. The filtrate was evaporated to dryness. The residue was preadsorbed onto silicagel and purified using flash chromatography (10 % to 60 % of AcOEt in n-hexane). After removing of the solvents product C-8.C9 was obtained as a light red solid (5.58 g, 31.5 % yield) with 93 % of purity according to UPLCMS analysis.
  • 7
  • [ 89943-34-0 ]
  • 6-chloro-3-(3-methyl-2-oxobutylidene)-1H-indol-2-one [ No CAS ]
  • N-(3,4-difluorophenyl)prop-2-ynamide [ No CAS ]
  • 4-(6-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3,4-difluorophenyl)-1-(4,6-dimethoxypyridin-3-yl)-5-(propan-2-yl)-1H-pyrrole-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With acetic acid; at 85.0℃; for 16.0h;Sealed tube; To a 500 mL flask equipped with magnetic stirring bar, compounds C-4A (8.1 g, 32.4 mmol, 1 eq), C-7B (5 g, 32.4 mmol, 1 eq) and C-6E (5.9 g, 32.4 mmol, 1 eq) were added followed by AcOH (80 mL), and the flask was tightly closed with plastic stopper. The mixture was heated up to 85 C (temperature of the heating bath) and stirred at this temperature for 16 h. After this time UPLCMS analysis showed almost full consumption of starting materials (which equals to 55 % of a product peak area). Reaction mixture was cooled to room temperature and AcOH was evaporated to dryness. The residue was preadsorbed onto silicagel and purified using flash chromatography (30 % to 60 % of AcOEt in n-hexane). After removing of solvents product C-8.C8 was obtained as a light red solid (8 g, 44 % yield) with 87 % of purity according to UPLCMS analysis.
  • 8
  • [ 89943-34-0 ]
  • (3S)-6-chloro-2'-(3,4-difluorophenyl)-5'-(4,6-dimethoxypyridin-3-yl)-6'-(propan-2-yl)-1,2,3',5'-tetrahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,3'-dione [ No CAS ]
  • 9
  • [ 89943-34-0 ]
  • 6-chloro-2'-(3,4-difluorophenyl)-5'-(4,6-dimethoxypyridin-3-yl)-6'-(propan-2-yl)-1,2,3',5'-tetrahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,3'-dione [ No CAS ]
  • 10
  • [ 89943-34-0 ]
  • 4-(6-chloro-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3,4-difluorophenyl)-1-(4,6-dimethoxypyridin-3-yl)-5-(propan-2-yl)-1H-pyrrole-3-carboxamide [ No CAS ]
  • 11
  • [ 89943-34-0 ]
  • (3S)-6-chloro-2'-(5-chloro-2-fluorophenyl)-5'-(4,6-dimethoxypyridin-3-yl)-6'-(propan-2-yl)-1,2,3',5'-tetrahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,3'-dione [ No CAS ]
  • 12
  • [ 89943-34-0 ]
  • 6-chloro-2'-(5-chloro-2-fluorophenyl)-5'-(4.6-dimethoxypyridin-3-yl)-6'-(propan-2-yl)-1,2,3',5'-tetrahydro-2'H-spiro[indole-3,1'-pyrrolo[3.4-c]pyrrole]-2.3'-dione [ No CAS ]
  • 13
  • [ 89943-34-0 ]
  • N-(5-chloro-2-fluorophenyl)-4-(6-chloro-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-1-(4,6-dimethoxypyridin-3-yl)-5-(propan-2-yl)-1H-pyrrole-3-carboxamide [ No CAS ]
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