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CAS No. : | 862729-13-3 | MDL No. : | MFCD21603870 |
Formula : | C7H7IN4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VNFSLRASQZPDFQ-UHFFFAOYSA-N |
M.W : | 274.06 g/mol | Pubchem ID : | 59424180 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 55.91 |
TPSA : | 56.73 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.32 cm/s |
Log Po/w (iLOGP) : | 1.81 |
Log Po/w (XLOGP3) : | 0.92 |
Log Po/w (WLOGP) : | 1.16 |
Log Po/w (MLOGP) : | 1.25 |
Log Po/w (SILICOS-IT) : | 1.17 |
Consensus Log Po/w : | 1.26 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.67 |
Solubility : | 0.581 mg/ml ; 0.00212 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.7 |
Solubility : | 5.5 mg/ml ; 0.0201 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.69 |
Solubility : | 0.558 mg/ml ; 0.00204 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.05 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
50% | With potassium carbonate In N,N-dimethyl-formamide for 8 h; | To a solution of 750 mg (2.88 mmol) of 5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine in 20 mL of dry DMF, 190 μL (3.02 mmol) of methyl iodide and 795 mg (5.76 mmol) of anhydrous potassium carbonate were added. After 8 h the solvent was evaporated, the residue taken up with DCM and washed with water. The organic layer was dried over anhydrous Na2S04 and evaporated again to afford 394 mg (50percent) of the title compound. HRMS (ESI) calcd for C7H7N4I [M+H]+ 274.9788, found 274.9788. |
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