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CAS No. : | 1383716-46-8 | MDL No. : | MFCD31718218 |
Formula : | C21H25N7O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XJTIGGCBXFIZJV-UHFFFAOYSA-N |
M.W : | 391.47 | Pubchem ID : | 67983918 |
Synonyms : |
VPS34 inhibitor 1;Compound 19;PIK-III analogue
|
Chemical Name : | 1-((4'-(Cyclopropylmethyl)-2-(pyridin-4-ylamino)-[4,5'-bipyrimidin]-2'-yl)amino)-2-methylpropan-2-ol |
Num. heavy atoms : | 29 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 112.6 |
TPSA : | 108.74 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) : | -6.83 cm/s |
Log Po/w (iLOGP) : | 2.97 |
Log Po/w (XLOGP3) : | 2.61 |
Log Po/w (WLOGP) : | 2.95 |
Log Po/w (MLOGP) : | 0.92 |
Log Po/w (SILICOS-IT) : | 2.74 |
Consensus Log Po/w : | 2.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.84 |
Solubility : | 0.0562 mg/ml ; 0.000144 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.54 |
Solubility : | 0.0112 mg/ml ; 0.0000286 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.26 |
Solubility : | 0.0000216 mg/ml ; 0.0000000551 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.52 |
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 |
---|---|---|
39% | With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 2 h; | Preparation of l-(4'-(cyclopropylmethyl)-2-(pyridin-4-ylamino)-4,5'-bipyrimidiii-2'- ylamino)-2-methylpropan-2-ol (1 Ot) : (10t)To a solution of (Z)-l-cyclopropyl-4-(dimethylamino)-3-(2-(pyridin-4- ylamino)pyrimidin-4-yl)but-3-en-2-one (9) (50 mg, 0.155 mmol) in DMF (1288 μ), l-(2- hydroxy-2-methylpropyl)guanidine and potassium carbonate (107 mg, 0.773 mmol) were added and the reaction mixture was stirred at 120°C for 2 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 (23.8mg, 39percent). |