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CAS No. : | 1073154-85-4 | MDL No. : | MFCD25977806 |
Formula : | C20H21F3N8O3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FWLMVFUGMHIOAA-UHFFFAOYSA-N |
M.W : | 510.49 | Pubchem ID : | 25117126 |
Synonyms : |
VS-6063;PF-04554878
|
Num. heavy atoms : | 35 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 10.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 122.13 |
TPSA : | 150.48 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -8.4 cm/s |
Log Po/w (iLOGP) : | 2.03 |
Log Po/w (XLOGP3) : | 1.43 |
Log Po/w (WLOGP) : | 4.29 |
Log Po/w (MLOGP) : | 0.53 |
Log Po/w (SILICOS-IT) : | 0.94 |
Consensus Log Po/w : | 1.84 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -3.63 |
Solubility : | 0.121 mg/ml ; 0.000236 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.2 |
Solubility : | 0.0326 mg/ml ; 0.0000638 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.57 |
Solubility : | 0.0000137 mg/ml ; 0.0000000269 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.71 |
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 |
---|---|---|
78% | With N-ethyl-N,N-diisopropylamine In 1,1-dichloroethane; <i>tert</i>-butyl alcohol at 80℃; for 9 h; | Example 15; Preparation of 4-(4-[(3-methanesulfonyl-methyl-amino)-pyrazin-2-ylmethyl]-amino}-5-(trifluoromethyl)-pyrimidin-2-ylamino)-N-methyl-benzamide (15) Step 1. A suspension of B20 (0.3 mmol), B2 (0.3 mmol), and diisopropylethyl amine (0.9 mmol) in 1:1 (v:v) DCE/tBuOH was mixed at 80° C. for 9 hours. The mixture was allowed to cool to 25° C., and it was mixed at 25° C. for 20 hours. The mixture was then treated with 9:1 (v:v) ether/ethanol. The solids were collected and washed with water to provide 15. Yield: 0.23 mmol, 78percent. HPLC (KDC 10-90) 3.526 min. 1H NMR (500 MHz, d6-DMSO) δ ppm 9.83 (s, 1H), 8.69 (d, J=2.59 Hz, 1H), 8.58 (d, J=2.59 Hz, 1H), 8.31 (s, 1H), 8.20 (d, J=4.67 Hz, 1H), 7.58-7.70 (m, 3H), 7.41 (t, J=5.18 Hz, 1H), 5.00 (d, J=5.18 Hz, 2H), 3.23 (s, 3H), 3.20 (s, 3H), 2.75 (d, J=4.15 Hz, 3H). FAK IC50: <0.000595 μM (Table 1, Example 317) |