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[ CAS No. 1527473-33-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1527473-33-1
Chemical Structure| 1527473-33-1
Structure of 1527473-33-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1527473-33-1 ]

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Product Details of [ 1527473-33-1 ]

CAS No. :1527473-33-1 MDL No. :MFCD28347838
Formula : C17H15N5O Boiling Point : -
Linear Structure Formula :- InChI Key :BHTWDJBVZQBRKP-UHFFFAOYSA-N
M.W : 305.33 Pubchem ID :72706840
Synonyms :

Calculated chemistry of [ 1527473-33-1 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.24
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 89.77
TPSA : 77.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.121 mg/ml ; 0.000398 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.135 mg/ml ; 0.000442 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.31
Solubility : 0.00148 mg/ml ; 0.00000485 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.66

Safety of [ 1527473-33-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1527473-33-1 ]

* 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 [ 1527473-33-1 ]

[ 1527473-33-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 110-91-8 ]
  • [ 1527475-89-3 ]
  • [ 1527473-33-1 ]
YieldReaction ConditionsOperation in experiment
26% With N-ethyl-N,N-diisopropylamine In butan-1-ol for 3 h; Reflux Morpholine (871 mg, 10 mmol) and N,N-diisopropylethylamine (2.6 g, 20 mmol) were added to a solution of 3-(4-ch loro-7H-pyrrolo[2, 3-d]pyrim idin-5-yl)benzonitrile (C14) (2.5 g, 9.8 mmol) in n-butanol (100 mL), and the reaction mixture was heated at reflux for 3 hours. Solvents were removed in vacuo and the residue was purified using chromatography on silica gel (Eluent: 1:1 ethyl acetate petroleum ether). Subsequent recrystallization from ethyl acetate and tert-butyl methyl ether afforded the product as a white solid. Yield: 770 mg, 2.52 mmol, 26percent. LCMS m/z 306.0 [M+H]. 1H NMR (400MHz, DMSO-d6) 12.34 (br s, 1H), 8.41 (s, 1H), 7.99-8.02 (m, 1H), 7.89 (br d, J=8 Hz,1 H), 7.76 (br d, J=7.5 Hz, 1 H), 7.71 (s, 1 H), 7.68 (dd, J=7.8, 7.8 Hz, 1 H), 3.44-3.50 (m,4H), 3.11-3.17 (m, 4H).
Reference: [1] Patent: WO2014/1973, 2014, A1, . Location in patent: Page/Page column 56; 57; 58
[2] Journal of Medicinal Chemistry, 2015, vol. 58, # 1, p. 419 - 432
  • 2
  • [ 1527475-87-1 ]
  • [ 1527473-33-1 ]
Reference: [1] Patent: WO2014/1973, 2014, A1,
[2] Journal of Medicinal Chemistry, 2015, vol. 58, # 1, p. 419 - 432
  • 3
  • [ 1207543-30-3 ]
  • [ 1527473-33-1 ]
Reference: [1] Patent: WO2014/1973, 2014, A1,
[2] Journal of Medicinal Chemistry, 2015, vol. 58, # 1, p. 419 - 432
  • 4
  • [ 123148-78-7 ]
  • [ 1527473-33-1 ]
Reference: [1] Patent: WO2014/1973, 2014, A1,
  • 5
  • [ 1527475-88-2 ]
  • [ 1527473-33-1 ]
Reference: [1] Patent: WO2014/1973, 2014, A1,
  • 6
  • [ 150255-96-2 ]
  • [ 1527473-33-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 1, p. 419 - 432
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