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CAS No. : | 1527473-33-1 | MDL No. : | MFCD28347838 |
Formula : | C17H15N5O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BHTWDJBVZQBRKP-UHFFFAOYSA-N |
M.W : | 305.33 | Pubchem ID : | 72706840 |
Synonyms : |
|
Chemical Name : | 3-(4-Morpholino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile |
Num. heavy atoms : | 23 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.24 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 89.77 |
TPSA : | 77.83 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.68 cm/s |
Log Po/w (iLOGP) : | 2.23 |
Log Po/w (XLOGP3) : | 2.09 |
Log Po/w (WLOGP) : | 1.95 |
Log Po/w (MLOGP) : | 1.19 |
Log Po/w (SILICOS-IT) : | 2.87 |
Consensus Log Po/w : | 2.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.4 |
Solubility : | 0.121 mg/ml ; 0.000398 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.35 |
Solubility : | 0.135 mg/ml ; 0.000442 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.31 |
Solubility : | 0.00148 mg/ml ; 0.00000485 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.66 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
26% | With N-ethyl-N,N-diisopropylamine In butan-1-ol for 3 h; Reflux | Morpholine (871 mg, 10 mmol) and N,N-diisopropylethylamine (2.6 g, 20 mmol) were added to a solution of 3-(4-ch loro-7H-pyrrolo[2, 3-d]pyrim idin-5-yl)benzonitrile (C14) (2.5 g, 9.8 mmol) in n-butanol (100 mL), and the reaction mixture was heated at reflux for 3 hours. Solvents were removed in vacuo and the residue was purified using chromatography on silica gel (Eluent: 1:1 ethyl acetate petroleum ether). Subsequent recrystallization from ethyl acetate and tert-butyl methyl ether afforded the product as a white solid. Yield: 770 mg, 2.52 mmol, 26percent. LCMS m/z 306.0 [M+H]. 1H NMR (400MHz, DMSO-d6) 12.34 (br s, 1H), 8.41 (s, 1H), 7.99-8.02 (m, 1H), 7.89 (br d, J=8 Hz,1 H), 7.76 (br d, J=7.5 Hz, 1 H), 7.71 (s, 1 H), 7.68 (dd, J=7.8, 7.8 Hz, 1 H), 3.44-3.50 (m,4H), 3.11-3.17 (m, 4H). |