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[ CAS No. 871026-44-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 871026-44-7
Chemical Structure| 871026-44-7
Structure of 871026-44-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 871026-44-7 ]

CAS No. :871026-44-7 MDL No. :MFCD22124520
Formula : C26H25ClF3N5O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZYQXEVJIFYIBHZ-UHFFFAOYSA-N
M.W : 547.96 Pubchem ID :11620908
Synonyms :

Calculated chemistry of [ 871026-44-7 ]

Physicochemical Properties

Num. heavy atoms : 38
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.27
Num. rotatable bonds : 11
Num. H-bond acceptors : 8.0
Num. H-bond donors : 3.0
Molar Refractivity : 137.91
TPSA : 101.3 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.79
Log Po/w (XLOGP3) : 4.4
Log Po/w (WLOGP) : 7.07
Log Po/w (MLOGP) : 2.93
Log Po/w (SILICOS-IT) : 4.62
Consensus Log Po/w : 4.56

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.69
Solubility : 0.00111 mg/ml ; 0.00000203 mol/l
Class : Moderately soluble
Log S (Ali) : -6.24
Solubility : 0.000312 mg/ml ; 0.00000057 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.27
Solubility : 0.000000294 mg/ml ; 0.0000000005 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.71

Safety of [ 871026-44-7 ]

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 [ 871026-44-7 ]

* 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 [ 871026-44-7 ]

[ 871026-44-7 ] Synthesis Path-Downstream   1~8

  • 1
  • 5-(2-aminoethyl)-N-{3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}-5H-pyrrolo[3,2-d]pyrimidin-4-amine dihydrochloride [ No CAS ]
  • [ 625-08-1 ]
  • TAK-285 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 20℃; for 120h; Example 158 Production of N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide A mixture of 5-(2-aminoethyl)-N-{3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}-5H-pyrrolo[3,2-d]pyrimidin-4-amine dihydrochloride (150 mg), 3-hydroxy-3-methylbutyric acid (68 mg), 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (166 mg), 1-hydroxybenzotriazole monohydrate (133 mg), triethylamine (0.40 mL) and N,N-dimethylformamide (5.0 mL) was stirred at room temperature for 5 days. Water was added to the reaction system and the mixture was extracted with ethyl acetate. The organic layer was washed with water and saturated brine and dried over magnesium sulfate. After concentration under reduced pressure, the residue was separated and purified by basic silica gel column chromatography (eluent, ethyl acetate --> ethyl acetate:methanol=9:1). Crystallization from ethyl acetate-diisopropyl ether gave the title compound (122 mg) as colorless crystals. 1H-NMR (CDCl3) delta: 1.33 (6H, s), 2.49 (2H, s), 2.65-2.77 (1H, m), 3.57-3.68 (2H, m), 4.44-4.53 (2H, m), 6.61 (1H, d, J= 3.0 Hz), 6.93-7.01 (1H, m), 7.07 (1H, d, J= 9.0 Hz), 7.09-7.15 (1H, m), 7.19 (1H, d, J= 3.0 Hz), 7.23-7.35 (2H, m), 7.40-7.45 (1H, m), 7.77 (1H, dd, J= 9.0, 2.7 Hz), 8.08 (1H, d, J= 2.7 Hz), 8.52 (1H, s), 8.66 (1H, s). melting point: 167-169°C
  • 2
  • [ 871026-37-8 ]
  • [ 871026-44-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: isopropyl alcohol / 12 h / 80 °C 2: hydrogenchloride / tetrahydrofuran; water / 20 h / 60 °C 3: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine / N,N-dimethyl-formamide / 72 h / 20 °C
  • 3
  • [ 871026-38-9 ]
  • [ 871026-44-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrogenchloride / tetrahydrofuran; water / 20 h / 60 °C 2: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine / N,N-dimethyl-formamide / 72 h / 20 °C
  • 4
  • [ 350-30-1 ]
  • [ 871026-44-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: potassium carbonate / N,N-dimethyl-formamide / 2 h / 80 °C 2: platinum on carbon; hydrogen / ethyl acetate / 2 h / 20 °C 3: isopropyl alcohol / 12 h / 80 °C 4: hydrogenchloride / tetrahydrofuran; water / 20 h / 60 °C 5: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine / N,N-dimethyl-formamide / 72 h / 20 °C
  • 5
  • [ 98-17-9 ]
  • [ 871026-44-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: potassium carbonate / N,N-dimethyl-formamide / 2 h / 80 °C 2: platinum on carbon; hydrogen / ethyl acetate / 2 h / 20 °C 3: isopropyl alcohol / 12 h / 80 °C 4: hydrogenchloride / tetrahydrofuran; water / 20 h / 60 °C 5: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine / N,N-dimethyl-formamide / 72 h / 20 °C
  • 6
  • [ 40718-14-7 ]
  • [ 871026-44-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: isopropyl alcohol / 12 h / 80 °C 2: hydrogenchloride / tetrahydrofuran; water / 20 h / 60 °C 3: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine / N,N-dimethyl-formamide / 72 h / 20 °C
  • 7
  • [ 40718-13-6 ]
  • [ 871026-44-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: platinum on carbon; hydrogen / ethyl acetate / 2 h / 20 °C 2: isopropyl alcohol / 12 h / 80 °C 3: hydrogenchloride / tetrahydrofuran; water / 20 h / 60 °C 4: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine / N,N-dimethyl-formamide / 72 h / 20 °C
  • 8
  • [ 84905-80-6 ]
  • [ 871026-44-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: caesium carbonate / N,N-dimethyl-formamide / 96 h / 40 °C 2: isopropyl alcohol / 12 h / 80 °C 3: hydrogenchloride / tetrahydrofuran; water / 20 h / 60 °C 4: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine / N,N-dimethyl-formamide / 72 h / 20 °C
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