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(S)-N1-(4-Methyl-5-(2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl)thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
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[ CAS No. 1217486-61-7 ]

{[proInfo.proName]} (Synonyms:BYL 719) ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1217486-61-7
Chemical Structure| 1217486-61-7
Structure of 1217486-61-7 * Storage: {[proInfo.prStorage]}
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* Storage: {[proInfo.prStorage]}

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Quality Control of [ 1217486-61-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1217486-61-7 ]

SDS Specification
Alternatived Products of [ 1217486-61-7 ]

Product Details of [ 1217486-61-7 ]

CAS No. :1217486-61-7 MDL No. :MFCD22417085
Formula : C19H22F3N5O2S Boiling Point : -
Linear Structure Formula :- InChI Key :STUWGJZDJHPWGZ-LBPRGKRZSA-N
M.W :441.47 g/mol Pubchem ID :56649450
Synonyms :

1. Alpelisib

Calculated chemistry of [ 1217486-61-7 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.47
Num. rotatable bonds : 7
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 111.31
TPSA : 129.45 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 3.22
Log Po/w (WLOGP) : 4.52
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 3.68
Consensus Log Po/w : 3.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.42
Solubility : 0.017 mg/ml ; 0.0000385 mol/l
Class : Moderately soluble
Log S (Ali) : -5.61
Solubility : 0.00108 mg/ml ; 0.00000245 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.22
Solubility : 0.00263 mg/ml ; 0.00000596 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.95

Safety of [ 1217486-61-7 ]

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 [ 1217486-61-7 ]

* 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.

  • Upstream synthesis route of [ 1217486-61-7 ]
  • Downstream synthetic route of [ 1217486-61-7 ]

[ 1217486-61-7 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 1396893-41-6 ]
  • [ 7531-52-4 ]
  • [ 1217486-61-7 ]
Reference： [1] Patent: WO2012/117071, 2012, A1, . Location in patent: Page/Page column 23
  • 2
  • [ 1357476-70-0 ]
  • [ 7531-52-4 ]
  • [ 1217486-61-7 ]
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 13, p. 3741 - 3748
  • 3
  • [ 108-47-4 ]
  • [ 1217486-61-7 ]
Reference： [1] Patent: WO2012/117071, 2012, A1,
  • 4
  • [ 59576-26-0 ]
  • [ 1217486-61-7 ]
Reference： [1] Patent: WO2012/117071, 2012, A1,
  • 5
  • [ 1378865-93-0 ]
  • [ 1217486-61-7 ]
Reference： [1] Patent: WO2012/117071, 2012, A1,
  • 6
  • [ 1396893-39-2 ]
  • [ 1217486-61-7 ]
Reference： [1] Patent: WO2012/117071, 2012, A1,
  • 7
  • [ 1396893-42-7 ]
  • [ 1217486-61-7 ]
Reference： [1] Patent: WO2012/117071, 2012, A1,
  • 8
  • [ 1396893-43-8 ]
  • [ 1217486-61-7 ]
Reference： [1] Patent: WO2012/117071, 2012, A1,
  • 9
  • [ 1396893-44-9 ]
  • [ 1217486-61-7 ]
Reference： [1] Patent: WO2012/117071, 2012, A1,
  • 10
  • [ 1396893-45-0 ]
  • [ 1217486-61-7 ]
Reference： [1] Patent: WO2012/117071, 2012, A1,
  • 11
  • [ 1396893-46-1 ]
  • [ 1217486-61-7 ]
Reference： [1] Patent: WO2012/117071, 2012, A1,
  • 12
  • [ 889940-13-0 ]
  • [ 1217486-61-7 ]
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 13, p. 3741 - 3748
  • 13
  • [ 1163707-53-6 ]
  • [ 1217486-61-7 ]
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 13, p. 3741 - 3748
  • 14
  • [ 1357476-64-2 ]
  • [ 1217486-61-7 ]
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 13, p. 3741 - 3748
  • 15
  • [ 1357476-66-4 ]
  • [ 1217486-61-7 ]
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 13, p. 3741 - 3748
  • 16
  • [ 1357476-67-5 ]
  • [ 1217486-61-7 ]
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 13, p. 3741 - 3748
  • 17
  • [ 1357476-68-6 ]
  • [ 1217486-61-7 ]
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 13, p. 3741 - 3748
  • 18
  • [ 1357476-69-7 ]
  • [ 1217486-61-7 ]
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 13, p. 3741 - 3748

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