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CAS No. : | 1813527-81-9 | MDL No. : | MFCD30489722 |
Formula : | C26H22FN7O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BLMBNKDQXGINRE-UHFFFAOYSA-N |
M.W : | 499.50 | Pubchem ID : | 118888941 |
Synonyms : |
|
Num. heavy atoms : | 37 |
Num. arom. heavy atoms : | 21 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 5.0 |
Molar Refractivity : | 140.79 |
TPSA : | 140.9 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.31 cm/s |
Log Po/w (iLOGP) : | 1.84 |
Log Po/w (XLOGP3) : | 1.46 |
Log Po/w (WLOGP) : | 2.29 |
Log Po/w (MLOGP) : | 1.6 |
Log Po/w (SILICOS-IT) : | 3.05 |
Consensus Log Po/w : | 2.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.75 |
Solubility : | 0.0891 mg/ml ; 0.000178 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.03 |
Solubility : | 0.0471 mg/ml ; 0.0000944 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -9.31 |
Solubility : | 0.000000246 mg/ml ; 0.0000000005 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.29 |
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 |
---|---|---|
Multi-step reaction with 2 steps 1: ytterbium(III) triflate / acetonitrile / 4 h / 100 °C 2: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
20% | With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; | 1 4-(4-fluoro-3-((pyridin-2-ylmethyl)carbamoyl)phenyl)-N-(1H-indazol-5-yl)-6- methyl-2-oxo-1,234-tetrahydropyrimidine-5-carboxamide (E01) 5-(5-((7H-indazol-5-yl)carbamoyl)-6-methyl-2-oxo-l,2,3,4-tetrahydropyrimidin-4-yl)- 2-fluorobenzoic acid 5 (0.300 g, 0.732 mmol), HATU (0.558 g, 1.464 mmol), DIEA (0.26 mL, 1.464 mmol), and 2-(aminomethyl)pyridine, (0.15 mL, 1.464 mmol) were added to 5 mL of DMF in a 25 mL round bottom flask and allowed to stir overnight at room temperature. The reaction was diluted with water and ethyl acetate giving a white suspension in the organic layer. The layers were separated and the organic layer was washed once with Na2C03 and twice with NaCl. The organic suspension was then filtered off and washed with water giving a white solid. The solid was then washed with dichloromethane and purified using flash chromatography (20% MeOH/DCM) yielding 4-(4-fluoro-3-((pyridin-2-ylmethyl)carbamoyl)phenyl)-N-( lH-indazol-5- yl)-6-methyl-2-oxo-l,2,3,4-tetrahydropyrimidine-5-carboxamide (EOl) as a white solid. (20%) 1H NMR (400 MHz, DMSO-J6) δ 12.96 (s, 1H), 9.64 (s, 1H), 8.91 (q, J = 5.3 Hz, 1H), 8.76 (d, J = 2.0 Hz, 1H), 8.48 (d, J = 4.3 Hz, 1H), 7.99 (s, 1H), 7.94 (s, 1H), 7.71 (td, J = 7.7, 1.8 Hz, 1H), 7.66 (dd, J = 6.9, 2.4 Hz, 1H), 7.62 (t, J = 2.4 Hz, 1H), 7.47 - 7.36 (m, 3H), 7.33 - 7.20 (m, 3H), 5.45 (d, J = 2.9 Hz, 1H), 4.53 (d, J = 5.9 Hz, 2H), 2.06 (s, 3H). 13C NMR (126 MHz, DMSO) δ 164.89, 164.024, 158.56, 157.90, 152.83, 149.28, 141.14, 138.93, 137.17, 133.74, 132.47, 130.94, 128.94, 123.77, 123.65, 122.55,121.43, 121.12, 116.71, 116.52, 110.83, 110.30, 105.49, 54.88, 45.15, 17.55. HPLC purity: 97%; MS (ESI+) m/r. 500.3 (M+l), 522.2 (M+Na+). |
20% | With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: sodium acetate / acetonitrile / 100 °C 2: ytterbium(III) triflate / acetonitrile / 4 h / 100 °C 3: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: ytterbium(III) triflate / acetonitrile / 4 h / 100 °C 2: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C |