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CAS No. : | 1448671-31-5 | MDL No. : | MFCD28963899 |
Formula : | C21H24F3N5O5S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PRNXOFBDXNTIFG-FQEVSTJZSA-N |
M.W : | 515.51 | Pubchem ID : | 10369242 |
Synonyms : |
|
Num. heavy atoms : | 35 |
Num. arom. heavy atoms : | 14 |
Fraction Csp3 : | 0.52 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 125.65 |
TPSA : | 150.69 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -8.0 cm/s |
Log Po/w (iLOGP) : | 3.14 |
Log Po/w (XLOGP3) : | 2.04 |
Log Po/w (WLOGP) : | 2.89 |
Log Po/w (MLOGP) : | 2.3 |
Log Po/w (SILICOS-IT) : | 4.04 |
Consensus Log Po/w : | 2.88 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.22 |
Solubility : | 0.031 mg/ml ; 0.0000601 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.83 |
Solubility : | 0.00758 mg/ml ; 0.0000147 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.47 |
Solubility : | 0.0176 mg/ml ; 0.0000342 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 4.72 |
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: |
* 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 |
---|---|---|
With copper(l) iodide; trans-1,2-Diaminocyclohexane; potassium carbonate In 1,4-dioxane at 100℃; for 16h; | 26 (45)-4-METHYL-2-[L 1, 2,3, 4-TETRAHYDRO-3-METHYL-1- (L-METHYLETHYL)-6-FF5-METHYL-L- (2- PYRIMIDINML)-3- (TRIFLUOROMETHYL)-L1-PYRAZOL-4-YLLXMETHYLL-2, 4-DIOXOTHIENOF2, 3- d]pyrimidin-5-yl]carbonyl]- 4-isoxazolidinol A mixture of the product of example 10 part b) (279mg), 2-bromopyrimidine (300mg), copper (I) iodide (95mg), TRANS-CYCLOHEXANEDIAMINE (55mg) and potassium carbonate (300MG) in dioxane (2ml) was heated at 100C for 16hours under nitrogen. The reaction mixture was concentrated to dryness and purified by silica chromatography eluting with an ethyl acetate to 10% methanol/ ethyl acetate gradient, followed by RPHPLC to give the title compound as a white solid (105MG). MS (APCI+ve) 494 [M+H] + 8'HDMSO, 120C 1.40 (3H, s), 1.47 (6H, d), 2.53 (3H, s), 3.21 (3H, s), 3.64-3. 72 (3H, m), 3.80 (1H, d), 4.07 (2H, s), 4.46 (sep, 1H), 7.59 (1H, t), 8.94 (2H, d) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 1,2,3,4-tetrahydro-3-methyl-1-(1-methylethyl)-6-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-2,4-dioxo-thieno[2,3-d]pyrimidine-5-carboxylic acid With benzotriazol-1-ol; diethyl chlorophosphate; triethylamine In DMF (N,N-dimethyl-formamide) at 20℃; for 1.25h; Stage #2: (4S)-4-methylisoxazolidin-4-ol hydrochloric salt In DMF (N,N-dimethyl-formamide) at 20℃; for 20h; | 10.b 5- (45)-4-HYDROXY-4-METHYL-2-ISOXAZOLIDINYL] CARBONYL]-3-METHYL-L-(L-METHYLETHYL) 6-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-thieno[2,3-d]pyrimidine- 2, 4 (1H, 3H)-DIONE To a suspension of the product of part a) (0.2 g) in anhydrous DIMETHYLFONNAMIDE (3ML), was added triethylamine (0.29 ml), 1-hydroxybenzotriazole (0. 078 g) followed by diethyl chlorophosphate (0.075 ml) and the mixture stirred at ambient temperature under nitrogen for lhr. 15MIN. (4S)-4-Methyl-4-isoxazolidinol hydrochloride (0.07g) was added and the reaction mixture was stirred at ambient temperature for 20hr. It was concentrated under reduced pressure, diluted with saturated sodium bicarbonate solution and extracted with dichloromethane. The organic extracts were dried over anhydrous magnesium sulfate, filtered and evaporated under reduced pressure. The residue was purified by column chromatography over silica, eluting with dichloromethane/methanol (98 : 2) followed by dichloromethane/methanol (96: 4) to give the title compound as a solid (0. 11 G). MS (ESI) 516 [M+H] + 1HDMSO 1.24-1. 38 (3H, M) ; 1. 44 (6H, s), 2.20 (3H, s), 3.18 (3H, s), 3.62 (2H, m), 3.75 (2H, m), 3. 82 (2H, m), 4.37 (1H, bs), 5.23-5. 42 (1H, m), 13. 38 (1H, bs) |