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CAS No. : | 1035555-63-5 | MDL No. : | MFCD24386349 |
Formula : | C17H15F2IN4O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RCLQNICOARASSR-SECBINFHSA-N |
M.W : | 504.23 | Pubchem ID : | 24963252 |
Synonyms : |
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Num. heavy atoms : | 28 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.24 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 106.9 |
TPSA : | 109.38 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.77 cm/s |
Log Po/w (iLOGP) : | 2.48 |
Log Po/w (XLOGP3) : | 0.85 |
Log Po/w (WLOGP) : | 1.92 |
Log Po/w (MLOGP) : | 2.07 |
Log Po/w (SILICOS-IT) : | 2.46 |
Consensus Log Po/w : | 1.95 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.59 |
Solubility : | 0.128 mg/ml ; 0.000254 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.73 |
Solubility : | 0.938 mg/ml ; 0.00186 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.11 |
Solubility : | 0.00392 mg/ml ; 0.00000778 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.75 |
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 |
---|---|---|
33% | With Selectfluor In N,N-dimethyl-formamide; acetonitrile at 20℃; for 0.166667 h; | Example 18: (i?)-3-(2,3-Dihydroxypropyl)-6-fluoro-5-(2-fluoro-4-iodophenylamino)-8- methylpyrido[2,3-d]pyrimidine-4,7(3/f,8H)-dione; To a solution of (i?)-3-(2,3-dihydroxypropyl)-5-(2-fluoro-4-iodophenylamino)- 8-methylpyrido[2,3-d]pyrimidine-4,7(3/f,8H)-dione (example 6) (1 g, 2.06 mmol, 1 eq) in DMF (19 mL) was added dropwise a mixture of Selectfluor (801 mg, 2.26 mmol, 1.1 eq) <n="124"/>in acetonitrile (9 niL) and DMF (5 niL) at ambient temperature while stirring under nitrogen. The reaction mixture was stirred for 10 minutes at ambient temperature and filtered. The filtrate was purified by preparatory LC/MS (30-55percent CH3CN in H2O) to give (i?)-3-(2,3-dihydroxypropyl)-6-fluoro-5-(2-fluoro-4-iodophenylamino)-8- methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione (example 18) as an off-white solid. The recovered starting material was subjected to the same reaction conditions to produce a second crop of product. The total yield of product was 347 mg (33percent yield). 1H NMR (400 MHz, DMSO-J6) δ ppm 3.36 - 3.40 (m, 1 H) 3.43 - 3.50 (m, 1 H) 3.58 (s, 3 H) 3.61 - 3.72 (m, 1 H) 3.72 - 3.82 (m, 1 H) 4.27 - 4.37 (m, 1 H) 4.78 - 4.87 (m, 1 H) 5.14 (d, J=5.81 Hz, 1 H) 6.93 - 7.03 (m, 1 H) 7.53 (d, J=8.84 Hz, 1 H) 7.65 - 7.74 (m, 1 H) 8.52 (s, 1 H) 10.25 (d, J=LOl Hz, 1 H). [M+H] calc'd for Ci7Hi5F2IN4O4, 505; found, 505. |