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CP724714

Molecular FormulaC₂₇H₂₇N₅O₃
Average mass469.535 Da
Monoisotopic mass469.211395 Da
ChemSpider ID8050601

- Double-bond stereo

More details:

Names and Synonyms
Database ID(s)

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

(E)-2-Methoxy-N-[3-[4-[[3-methyl-4-[(6-methylpyridin-3-yl)oxy]phenyl]amino]quinazolin-6-yl]allyl]ethanamide

2-methoxy-N-(3-(4-((3-methyl-4-((6-methyl-3-pyridinyl)oxy)phenyl)amino)-6-quinazolinyl)-2-propenyl)acetamide

2-METHOXY-N-[(2E)-3-[4-({3-METHYL-4-[(6-METHYLPYRIDIN-3-YL)OXY]PHENYL}AMINO)QUINAZOLIN-6-YL]PROP-2-EN-1-YL]ACETAMIDE

2-methoxy-N-[(2E)-3-[4-[[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]amino]-6-quinazolinyl]-2-propen-1-yl]-acetamide

2-Methoxy-N-[(2E)-3-[4-[[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]amino]-6-quinazolinyl]-2-propen-1-yl]acetamide

2-Methoxy-N-{(2E)-3-[4-({3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl}amino)-6-chinazolinyl]-2-propen-1-yl}acetamid [German] [ACD/IUPAC Name]

2-Methoxy-N-{(2E)-3-[4-({3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl}amino)-6-quinazolinyl]-2-propen-1-yl}acetamide [ACD/IUPAC Name]

2-Méthoxy-N-{(2E)-3-[4-({3-méthyl-4-[(6-méthyl-3-pyridinyl)oxy]phényl}amino)-6-quinazolinyl]-2-propén-1-yl}acétamide [French] [ACD/IUPAC Name]

383432-38-0 [RN]

537705-08-1 [RN]

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Acetamide, 2-methoxy-N-[(2E)-3-[4-[[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]amino]-6-quinazolinyl]-2-propen-1-yl]- [ACD/Index Name]

CP 724,714

CP-724,714

CP724714

CP-724714

I05QZ0S4V3

MFCD15144738 [MDL number]

(E)-2-methoxy-N-(3-(4-((3-methyl-4-((6-methylpyridin-3-yl)oxy)phenyl)amino)quinazolin-6-yl)allyl)acetamide

(E)-2-methoxy-N-(3-(4-(3-methyl-4-(6-methylpyridin-3-yloxy)phenylamino)quinazolin-6-yl)allyl)acetamide

(E)-2-methoxy-N-3-4-3-methyl-4-(6-methylpyridin-3-yl)oxyphenylaminoquinazolin-6-ylallylethanamide

(E)-Ethyl (3-(4-((3-methyl-4-((6-methylpyridin-3-yl)oxy)pheny)amino)quinazolin-6-yl)allyl)carbamate

[383432-38-0] [RN]

[537705-08-1] [RN]

2-Methoxy-N-((E)-3-{4-[3-methyl-4-(6-methyl-pyridin-3-yloxy)-phenylamino]-quinazolin-6-yl}-allyl)-acetamide

2-Methoxy-N-(2E)-3-4- 3-methyl-4-(6-methyl-3-pyridinyl)oxyphenylamino-6-quinazolinyl-2-propen-1-ylacetamide

2-methoxy-N-(3-(4-((3-methyl-4-((6-methylpyridin-3-yl)oxy)phenyl)amino)quinazolin-6-yl)allyl)acetamide

2-methoxy-N-(3-(4-(3-methyl-4-(6-methylpyridin-3-yloxy)phenylamino)quinazolin-6-yl)allyl)acetamide

2-methoxy-N-[(2E)-3-(4-{3-methyl-4-[(6-methylpyridin-3-yl)oxy]anilino}quinazolin-6-yl)prop-2-en-1-yl]acetamide

2-methoxy-N-[(E)-3-[4-[[3-methyl-4-(6-methylpyridin-3-yl)oxyphenyl]amino]quinazolin-6-yl]prop-2-enyl]acetamide

2-methoxy-N-[(E)-3-[4-[[3-methyl-4-(6-methylpyridin-3-yl)oxy-phenyl]amino]quinazolin-6-yl]prop-2-enyl]ethanamide

2-methoxy-N-[(E)-3-[4-[[3-methyl-4-[(6-methyl-3-pyridyl)oxy]phenyl]amino]-6-quinazolinyl]prop-2-enyl]acetamide

2-methoxy-N-[(E)-3-[4-[[3-methyl-4-[(6-methyl-3-pyridyl)oxy]phenyl]amino]quinazolin-6-yl]prop-2-enyl]acetamide

2-methoxy-N-[(E)-3-[4-[3-methyl-4-(6-methylpyridin-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide

2-methoxy-N-[(E)-3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide

2-methoxy-N-[(E)-3-[4-[3-methyl-4-[(6-methyl-3-pyridyl)oxy]anilino]quinazolin-6-yl]allyl]acetamide

2-Methoxy-N-[3-[4-[[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]amino]-6-quinazolinyl]-2-propen-1-yl]acetamide

2-METHOXY-N-{3-[4-({3-METHYL-4-[(6-METHYLPYRIDIN-3-YL)OXY]PHENYL}AMINO)QUINAZOLIN-6-YL]PROP-2-EN-1-YL}ACETAMIDE

845680-17-3 [RN]

AC5956304

cid_9874913

CP 724714

CP 724714;CP724714;CP-724714 (E-Double bond)

CP 724714|CP724714

CP-724714 (E-Double bond)

cp-724714(e)-2-methoxy-n-(3-(4-(3-methyl-4-(6-methylpyridin-3-yloxy)phenylamino)quinazolin-6-yl)allyl)acetamide

ERBB2

https://www.ebi.ac.uk/chembl/compound_reportcard/CHEMBL483321/

MFCD11983048 [MDL number]

MFCD19687281 [MDL number]

UNII:I05QZ0S4V3

UNII-I05QZ0S4V3

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

CCRIS 4693 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties

Experimental Solubility:

Miscellaneous

Safety:

Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 5973

Chemical Class:

Bio Activity:

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.3±0.1 g/cm³
Boiling Point:	687.3±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	100.8±3.0 kJ/mol
Flash Point:	369.5±31.5 °C
Index of Refraction:	1.663
Molar Refractivity:	139.0±0.3 cm³
#H bond acceptors:	8
#H bond donors:	2
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	0

ACD/LogP:	4.05
ACD/LogD (pH 5.5):	3.49
ACD/BCF (pH 5.5):	199.00
ACD/KOC (pH 5.5):	1094.37
ACD/LogD (pH 7.4):	4.00
ACD/BCF (pH 7.4):	643.08
ACD/KOC (pH 7.4):	3536.43
Polar Surface Area:	98 Å²
Polarizability:	55.1±0.5 10^-24cm³
Surface Tension:	56.4±3.0 dyne/cm
Molar Volume:	375.2±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-016  (Modified Grain method)
    Subcooled liquid VP: 5.56E-013 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):  0.3864
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.11 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.298E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -20.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2397
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5417  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1789  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2759
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3203
 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):  7.41E-011 Pa (5.56E-013 mm Hg)
  Log Koa (Koawin est  ): 24.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E+004 
       Octanol/air (Koa) model:  1.57E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.9696 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 299.5696 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.376 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.707 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.214E+005
      Log Koc:  5.084 

 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 = 2.422 (BCF = 264.1)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.95E+019  hours   (1.229E+018 days)
    Half-Life from Model Lake : 3.219E+020  hours   (1.341E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       2.55e-010       0.722        1000       
   Water     4               4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  1.96            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

Click to predict properties on the Chemicalize site

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CP724714

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