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CAS No. : | 1197239-37-4 | MDL No. : | MFCD09759162 |
Formula : | C10H21ClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RYHBULZGXHADRD-UHFFFAOYSA-N |
M.W : | 236.74 | Pubchem ID : | 45156792 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.9 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 62.26 |
TPSA : | 64.35 Ų |
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) : | -6.49 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.77 |
Log Po/w (WLOGP) : | 2.19 |
Log Po/w (MLOGP) : | 1.15 |
Log Po/w (SILICOS-IT) : | 0.35 |
Consensus Log Po/w : | 1.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.16 |
Solubility : | 1.64 mg/ml ; 0.00694 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.74 |
Solubility : | 0.432 mg/ml ; 0.00182 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.4 |
Solubility : | 9.34 mg/ml ; 0.0394 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.05 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
99% | With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20.0℃; | Example 37.2-(6-Chloro-l-methyl-lH-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (3-amino- cyclopentyl)-amideStep 1(3 - { [2-(6-Chloro-l -methyl- 1 H-indazol-3 -yl)-5 -(2-trimethylsilanyl-ethoxymethyl)-5H- pyrrolo -b]pyrazine-7-carbonyl]-amino} -cyclopentyl)-carbamic acid tert-butyl esterA round-bottomed flask was charged with 2-(6-chloro-l-methyl-lH-indazol-3-yl)-5-(2- trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (300 mg, 0.66 mmol) and <strong>[1197239-37-4](3-aminocyclopentyl)-carbamic acid tert-butylester hydrochloride</strong> (233 mg, 0.98 mmol). DMF (3 ml) was added followed by HATU (274 mg, 0.72 mmol) and N,N- diisopropylethylamine (0.30 ml, 1.72 mmol). The reaction mixture was stirred at room temperature for 30 min. Additional DMF (2 ml) was added and the light yellow suspension was stirred at room temperature overnight. Water was added and the resulting suspension was filtered, washed with water and petroleum ether and dried under high vacuum to afford 413 mg (99%) of (3 - { [2-(6-chloro- 1 -methyl- 1 H-indazol-3 -yl)-5 -(2-trimethylsilanyl-ethoxymethyl)-5H- pyrrolo[2,3-b]pyrazine-7-carbonyl]-amino}-cyclopentyl)-carbamic acid tert-butyl ester as an off- white powder. The isolated product was determined to be a single diastereomer of unknown relative stereochemistry by NMR analysis. |
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