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[ CAS No. 767-69-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 767-69-1
Chemical Structure| 767-69-1
Chemical Structure| 767-69-1
Structure of 767-69-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 767-69-1 ]

CAS No. :767-69-1 MDL No. :MFCD00022648
Formula : C5H3BrN4 Boiling Point : -
Linear Structure Formula :- InChI Key :CTGFGRDVWBZYNB-UHFFFAOYSA-N
M.W : 199.01 Pubchem ID :5287830
Synonyms :

Calculated chemistry of [ 767-69-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.38
TPSA : 54.46 Ų

Pharmacokinetics

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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.84
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 0.16
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.566 mg/ml ; 0.00284 mol/l
Class : Soluble
Log S (Ali) : -2.02
Solubility : 1.89 mg/ml ; 0.00948 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.189 mg/ml ; 0.000948 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 767-69-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 767-69-1 ]

* 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.

  • Upstream synthesis route of [ 767-69-1 ]
  • Downstream synthetic route of [ 767-69-1 ]

[ 767-69-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 767-69-1 ]
  • [ 5404-86-4 ]
Reference: [1] Chemistry - A European Journal, 2007, vol. 13, # 6, p. 1754 - 1762
  • 2
  • [ 870281-86-0 ]
  • [ 767-69-1 ]
  • [ 870281-82-6 ]
YieldReaction ConditionsOperation in experiment
62.5 g With N-ethyl-N,N-diisopropylamine In <i>tert</i>-butyl alcohol at 85 - 90℃; Example 6:Preparation of 5-fluoro-3-phenyl-2-[(15)-l-(7H-purin-6-ylamino)propyl]- 4(3H)-quinazolinone [idelalisib] A mixture of 2-(l-aminopropyl)-5-fluoro-3-phenyl-3H-quinazolin-4-one (50 g, 0.17 mole) and 6-bromopurine (37.5 g, 0.18 mole) was taken in tert-butanol (500 mL). To this solution, 43.4 g DIPEA [Ν,Ν,-diisopropylethylamine] was added and the reaction mixture was stirred at 85 °C- 90 °C for 20 to 25 hours. After completion of the reaction, the reaction mixture was concentrated by distillation under vacuum and the residue was dissolved in methanol (500 mL). This solution was slowly added to water (5000 mL) and stirred for next 40 to 60 minutes. The solid was filtered then sucked dried. Finally, the solid was dried at 50 °C- 55 °C under vacuum for 4 to 5 hours to get 5-fluoro-3-phenyl-2-[(15)-l-(7H-purin-6-ylamino)propyl]-4(3H)- quinazolinone (idelalisib) (62.5 g, 89percent molar).
Reference: [1] Patent: WO2016/147206, 2016, A1, . Location in patent: Page/Page column 16
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[ 767-69-1 ]

Idelalisib Intermediates

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2-Fluoro-6-nitrobenzoic acid

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Idelalisib Intermediates

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2-Fluoro-6-nitrobenzoic acid

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2-Fluoro-6-nitro-N-phenylbenzamide

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Boc-Abu-OH

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