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[ CAS No. 1152093-60-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1152093-60-1
Chemical Structure| 1152093-60-1
Chemical Structure| 1152093-60-1
Structure of 1152093-60-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1152093-60-1 ]

CAS No. :1152093-60-1 MDL No. :MFCD22373438
Formula : C15H22BrN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 356.26 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1152093-60-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 93.94
TPSA : 45.67 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.5
Log Po/w (XLOGP3) : 3.35
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.42
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 2.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.11
Solubility : 0.0279 mg/ml ; 0.0000782 mol/l
Class : Moderately soluble
Log S (Ali) : -3.99
Solubility : 0.0367 mg/ml ; 0.000103 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.0574 mg/ml ; 0.000161 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.99

Safety of [ 1152093-60-1 ]

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:

Application In Synthesis of [ 1152093-60-1 ]

* 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.

  • Downstream synthetic route of [ 1152093-60-1 ]

[ 1152093-60-1 ] Synthesis Path-Downstream   1~24

  • 1
  • [ 1042986-01-5 ]
  • [ 1152093-60-1 ]
  • [ 1042986-02-6 ]
YieldReaction ConditionsOperation in experiment
87% Intermediate 10:tert-butyl 4-(6-(2-fluoro-5-methylnicotinoyl)pyridin-2-yl)-l,4-diazepane-l-carboxylate [00369] To a solution of tert-butyl 4-(6-bromopyridin-2-yl)- 1 ,4-diazepane- 1 -carboxylate (898 mg, 2.52 mmol) in tetrahydrofuran (10 ml) at -78C was added a 2.5M solution of "butyllithium in hexanes (1.01 ml, 2.52 mmol) dropwise maintaining the temperature at -78C. After complete addition, the solution was stirred at -78C for a further 20 minutes. A solution of 2-fluoro-N-methoxy-N,5-dimethylnicotinamide (500 mg, 2.52 mmol) in tetrahydrofuran (5 ml)was added dropwise at -78C and the reaction mixture was stirred at -78C for 1 hour. The reaction was quenched with a saturated solution of ammonium chloride. The mixture was stirred at room temperature for 20 minutes and extracted into ethyl acetate. The organic layer was washed with brine, dried over magnesium sulfate, filtered and concentrated in vacuo. The residue was purified on silica gel by flash column chromatography (ISCO Companion D, 4Og column, 0- 20% EtO Ac/Petrol) to afford the title compound as a sticky green oil (906 mg, 87% yield). <n="174"/>[00370] 1H NMR (DMSO-(I6, 400 MHz) delta 1.18 and 1.27 (9H, 2s, rotamers), 1.58-1.73 (2H, m), 2.35 (3H, s), 3.15-3.63 (8H, m), 7.01 (IH, d), 7.31 (IH, dd), 7.74 (IH, m), 8.00 (IH, dd), 8.24 (IH, s); MS (ES+) 415.
  • 3
  • [ 1206979-33-0 ]
  • [ 1152093-60-1 ]
  • [ 1527525-00-3 ]
YieldReaction ConditionsOperation in experiment
57% With copper(l) iodide; potassium carbonate; N,N`-dimethylethylenediamine; In 1,4-dioxane; at 100℃; for 3h; To a mixture of <strong>[1152093-60-1]tert-butyl 4-(6-bromopyridin-2-yl)-1,4-diazepane-1-carboxylate</strong> (2.55 g, 7.16 mmol) and 6-chloro-1H-pyrazolo[4,3-c]pyridine (1.0 g, 6.51 mmol) in 1,4-dioxane (20 mL) was added Cul (494 mg, 2.6 mmol), K2CO3 (3.6 g, 26 mmol), and diamine (460 mg, 5.2 mmol). The mixture was heated at 100 C for 3 hours, which was monitored by LCMS. After completion of the reaction, it was concentrated under reduced pressure. The crude was purified by silica gel chromatography using petroleum ether/EtOAc (2/1) as eluting solvents to afford tert-butyl 4-(6-(6-chloro-1H-pyrazolo[4,3-c]pyridin-1-yl)pyridin-2-yl)-1,4-diazepane-1-carboxylate as a yellow solid (1.6 g, 57%). MS (ESI) m/z: 429 [M+H] +.
  • 4
  • [ 144100-07-2 ]
  • [ 112275-50-0 ]
  • [ 1152093-60-1 ]
YieldReaction ConditionsOperation in experiment
50% With N-ethyl-N,N-diisopropylamine; In ethanol; at 100℃; for 16h; A mixture of 2-bromo-6-fluoropyridine (500 mg, 2.8 mmol), tert-butyl 1,4-diazepane-1-carboxylate (568 mg, 2.8 mmol) in DIPEA (1.83 g, 14.2 mmol) in ethanol (10 mL) was heated at 100 C for 16 hours. The reaction mixture was concentrated under reduced pressure and the residue was diluted with EtOAc (100 mL). The solution was washed with brine, dried over Na2SO4, and concentrated under reduced pressure to afford tert-butyl 4-(6-bromopyridin-2-yl)-1,4-diazepane-1-carboxylate as a colorless oil (500 mg, 50%). MS (ESI) m/z: 356 [M+H] +.
  • 5
  • [ 1152093-60-1 ]
  • [ 1527523-74-5 ]
  • 6
  • [ 1152093-60-1 ]
  • [ 1527523-92-7 ]
  • 7
  • [ 1152093-60-1 ]
  • [ 1527525-01-4 ]
  • 8
  • [ 1152093-60-1 ]
  • [ 1527525-07-0 ]
  • 9
  • [ 1152093-60-1 ]
  • [ 1527525-08-1 ]
  • 10
  • [ 1152093-60-1 ]
  • [ 1527525-16-1 ]
  • 11
  • [ 1152093-60-1 ]
  • [ 1527525-39-8 ]
  • 12
  • [ 1152093-60-1 ]
  • [ 1527525-40-1 ]
  • 13
  • [ 1152093-60-1 ]
  • [ 1527522-47-9 ]
  • 14
  • [ 1152093-60-1 ]
  • [ 1527522-91-3 ]
  • 15
  • [ 1152093-60-1 ]
  • [ 1527523-24-5 ]
  • 16
  • [ 1152093-60-1 ]
  • 6-(6-methylpyrazin-2-yl)-1H-indazole [ No CAS ]
  • 1-(6-(1,4-diazepan-1-yl)pyridin-2-yl)-6-(6-methylpyrazin-2-yl)-1H-indazole [ No CAS ]
  • 17
  • [ 1152093-60-1 ]
  • 6-(6-methylpyrazin-2-yl)-1H-indazole [ No CAS ]
  • tert-butyl 4-(6-(6-(6-methylpyrazin-2-yl)-1H-indazol-1-yl)pyridin-2-yl)-1,4-diazepane-1-carboxylate [ No CAS ]
  • 18
  • [ 1152093-60-1 ]
  • 6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-b]pyridine [ No CAS ]
  • 1-(6-(1,4-diazepan-1-yl)pyridin-2-yl)-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-b]pyridine [ No CAS ]
  • 19
  • [ 1152093-60-1 ]
  • 6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-b]pyridine [ No CAS ]
  • tert-butyl 4-(6-(6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-b]pyridin-1-yl)pyridin-2-yl)-1,4-diazepane-1-carboxylate [ No CAS ]
  • 20
  • [ 1152093-60-1 ]
  • [ 74976-31-1 ]
  • tert-butyl 4-(6-(6-chloro-1H-pyrrolo[3,2-c]pyridin-1-yl)pyridin-2-yl)-1,4-diazepane-1-carboxylate [ No CAS ]
  • 21
  • [ 1152093-60-1 ]
  • 4-fluoro-6-(6-methylpyrazin-2-yl)-1H-indazole [ No CAS ]
  • 1-(6-(1,4-diazepan-1-yl)pyridin-2-yl)-4-fluoro-6-(6-methylpyrazin-2-yl)-1H-indazole [ No CAS ]
  • 22
  • [ 1152093-60-1 ]
  • 4-fluoro-6-(6-methylpyrazin-2-yl)-1H-indazole [ No CAS ]
  • tert-butyl 4-(6-(4-fluoro-6-(6-methylpyrazin-2-yl)-1H-indazol-1-yl)pyridin-2-yl)-1,4-diazepane-1-carboxylate [ No CAS ]
  • 23
  • [ 1152093-60-1 ]
  • tert-butyl 4-(6-(6-(tributylstannyl)-1H-pyrrolo[3,2-c]pyridin-1-yl)pyridin-2-yl)-1,4-diazepane-1-carboxylate [ No CAS ]
  • 24
  • [ 1152093-60-1 ]
  • tert-butyl 4-(6-(6-(6-methylpyrazin-2-yl)-1H-pyrrolo[3,2-c]pyridin-1-yl)pyridin-2-yl)-1,4-diazepane-1-carboxylate [ No CAS ]
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