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CAS No. : | 1383716-40-2 | MDL No. : | MFCD28963904 |
Formula : | C17H17N7 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XXSDLQLNIVFIJI-UHFFFAOYSA-N |
M.W : | 319.36 | Pubchem ID : | 67983123 |
Synonyms : |
PIK-III;Vacuolar Protein Sorting 34 Inhibitor 2;Vps34 Inhibitor 2;VPS34-IN2
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.24 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 92.07 |
TPSA : | 102.5 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.82 cm/s |
Log Po/w (iLOGP) : | 2.1 |
Log Po/w (XLOGP3) : | 2.01 |
Log Po/w (WLOGP) : | 2.55 |
Log Po/w (MLOGP) : | 0.79 |
Log Po/w (SILICOS-IT) : | 2.1 |
Consensus Log Po/w : | 1.91 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.31 |
Solubility : | 0.156 mg/ml ; 0.000488 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.79 |
Solubility : | 0.0519 mg/ml ; 0.000162 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -6.25 |
Solubility : | 0.000181 mg/ml ; 0.000000568 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.03 |
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 |
---|---|---|
31.3% | With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 4 h; | Examples 10a- lOv General method for synthesis of 4'-(cyclopropylmethyl)-N -pyridin-4-yl-4 ,5'- bipyrimidine-2, 2 '-diamines lOa-v.Preparation of 4 '-Cyclopropylmethyl-N2-pyridin-4-yl- [4,5 ' ] bipyrimidinyl-2,2 '- diamine (10a):(10a)To a solution of (3Z)-l-cyclopropyl-4-(dimethylamino)-3-[2-(pyridin-4- ylamino)pyrimidin-4-yl]but-3-en-2-one (9) (80 mg, 0.247 mmol) in DMF (2061 μ), Guanidine HC1 (35.3 mg, 0.371 mmol) and potassium carbonate (103 mg, 0.742 mmol) were added and the reaction was heated at 60°C for 4 hours. The crude product was purified by reverse-phase HPLC [30-90percent organic phase over 15 minutes] followed by Biotage.(TM). silica gel chromatography [10 g SNAP column, 100percent DCM to 12percentMeOH/DCM] to obtain the desired product as a white solid (24.72 mg, 31.3percent yield). 1H NMR (400 MHz, MeOD) δ ppm 0.01 - 0.14 (m, 2 H) 0.39 (q, J=6.06 Hz, 2 H) 0.94 - 1.10 (m, 1 H) 2.87 (d, J=7.07 Hz, 2 H) 7.10 (d, J=5.05 Hz, 1 H) 7.83 (d, J=6.57 Hz, 2 H) 8.30 (d, J=6.57 Hz, 2 H) 8.41 (s, 1 H) 8.57 (d, J=5.05 Hz, 1 H). HRMS (ES+) forC17H17N7 H+ [MH+]: calcd, 320.1624; found, 320.1636. UV-LC: 100percent UV purity at 254/214 nm; /R = 4.67 minute over 7.75 minutes. |