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ChemSpider 2D Image | Buparlisib | C18H21F3N6O2

Buparlisib

  • Molecular FormulaC18H21F3N6O2
  • Average mass410.393 Da
  • Monoisotopic mass410.167816 Da
  • ChemSpider ID17588300

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0ZM2Z182GD
2-Pyridinamine, 5-(2,6-di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)- [ACD/Index Name]
5-(2,6-dimorpholinopyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
5-[2,6-Di(4-morpholinyl)-4-pyrimidinyl]-4-(trifluormethyl)-2-pyridinamin [German] [ACD/IUPAC Name]
5-[2,6-Di(4-morpholinyl)-4-pyrimidinyl]-4-(trifluoromethyl)-2-pyridinamine [ACD/IUPAC Name]
5-[2,6-Di(4-morpholinyl)-4-pyrimidinyl]-4-(trifluorométhyl)-2-pyridinamine [French] [ACD/IUPAC Name]
944396-07-0 [RN]
9546
BKM120
BKM120-NX
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-41338]
    • Safety:

      20/21/22 Novochemy [NC-41338]
      20/21/36/37/39 Novochemy [NC-41338]
      5 Axon Medchem 1797
      GHS07; GHS09 Novochemy [NC-41338]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1797
      H332; H403 Novochemy [NC-41338]
      IRRITANT Matrix Scientific 096077
      no pictogram Axon Medchem 1797
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1797
      P332+P313; P305+P351+P338 Novochemy [NC-41338]
      R52/53 Novochemy [NC-41338]
      Warning Novochemy [NC-41338]
      Warning Axon Medchem 1797
    • Target Organs:

      PI3K inhibitor TargetMol T1827
    • Chemical Class:

      An aminopyridine that is 4-(trifluoromethyl)pyridin-2-amine substituted at position 5 by a 2,6-di(morpholin-4-yl)pyrimidin-4-y group. A selective PI3K inhibitor with anti-tumour properties. ChEBI CHEBI:71954
    • Bio Activity:

      NVP-BKM120(BKM120) is a selective PI3K inhibitor of p110?/?/?/? with IC50 of 52 nM/166 nM/116 nM/262 nM, respectively. MedChem Express HY-70063
      p110??, p110??, p110?? TargetMol T1827
      PI3K MedChem Express HY-70063
      PI3K/Akt/mTOR MedChem Express HY-70063
      PI3K/Akt/mTOR ; MedChem Express HY-70063
      PI3K/Akt/mTOR Signaling TargetMol T1827

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 645.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 344.3±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 9.45
ACD/KOC (pH 5.5): 119.88
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.76
ACD/KOC (pH 7.4): 428.08
Polar Surface Area: 90 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 296.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  104.5
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.18 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.478E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -14.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4618
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9032  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2586  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6321
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7113
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 16.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  6.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.6380 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.026 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1798
      Log Koc:  3.255 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.564 (BCF = 3.667)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.13E+013  hours   (1.304E+012 days)
    Half-Life from Model Lake : 3.414E+014  hours   (1.423E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.37e-008       0.734        1000       
   Water     33.6            4.32e+003    1000       
   Soil      66.3            8.64e+003    1000       
   Sediment  0.0962          3.89e+004    0          
     Persistence Time: 2.26e+003 hr




                    

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