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CAS No. : | 1557267-42-1 | MDL No. : | MFCD29089376 |
Formula : | C26H26FN7O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UOFYSRZSLXWIQB-UHFFFAOYSA-N |
M.W : | 487.53 | Pubchem ID : | 72734520 |
Synonyms : |
Abivertinib;AC0010
|
Num. heavy atoms : | 36 |
Num. arom. heavy atoms : | 21 |
Fraction Csp3 : | 0.19 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 144.81 |
TPSA : | 98.41 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.29 cm/s |
Log Po/w (iLOGP) : | 3.71 |
Log Po/w (XLOGP3) : | 4.2 |
Log Po/w (WLOGP) : | 3.98 |
Log Po/w (MLOGP) : | 3.03 |
Log Po/w (SILICOS-IT) : | 3.19 |
Consensus Log Po/w : | 3.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.41 |
Solubility : | 0.00189 mg/ml ; 0.00000387 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.98 |
Solubility : | 0.000515 mg/ml ; 0.00000106 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -8.1 |
Solubility : | 0.00000392 mg/ml ; 0.000000008 mol/l |
Class : | Poorly soluble |
PAINS : | 1.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.82 |
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 |
---|---|---|
54% | With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at -5 - 0℃; for 1.5 h; | A reactor (30 L) was charged with 4- (3-aminophenoxy) -N- (3-methyl-4- (4-methylpiperazin-1-yl) phenyl) -7H-pyrrolo [2, 3-d] pyrimidin-2-amine (1199 g, 2.77 mol) , DIEA (685 g, 5.30 mol) and THF (13 L) . When the temperature inside the reactor reached -3 , a solution of acryloyl chloride (466.5 g, 5.15 mol) in THF (1 L) was added drop-wise into the reactor over a period of 1 h. The temperature was kept between -5 -0 during the addition. After stirring for another 30 min, a NaOH solution (1 M, 7.5 L) was added slowly to quench the reaction (the temperature kept between -5 -0 ) . The final pH value of the solution was around 9 10. The resulting mixture was stirred for another 3-4 h. The upper THF layer was separated and concentrated under reduced pressure at < 40 . The residue was re-dissolved in ethyl acetate (15 L) . The lower aqueous layer was extracted with ethyl acetate (5 L) . The residue/ethyl acetate solution was combined with the ethyl acetate layers and all were washed with water (5 L x3) and concentrated under reduced pressure to give a crude product ( 1680 g) . The crude material was re-dissolved in EtOH (18 L) at 35-40 and water (12 L) was added with stirring. The resulting solution was allowed to cool to room temperature and was stirred overnight (16 h) . The resulting precipitate was collected and dried under vacuum to afford a second crude product (1010 g) . To further purify this crude product (1010 g) , silica gel chromatography (4: 1 ethyl acetate/EtOH as mobile phase) and two re-crystallizations from EtOH/water (4: 1) were performed to yield the title compound (727 g, 99.2by HPLC, 54yield) as off-white powder. mp: 122.0-123.5 [M+H] +: m/z 488.6 1H NMR and 13C NMR spectral data for N- (3- (2- (3-fluoro-4- (4-methylpiperazin-1-yl) phenylamino) -7H-pyrrolo [2, 3-d] pyrimidin-4-yloxy) phenyl) acrylamide are consistent with those reported in Example 6. |
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