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[ CAS No. 1538604-68-0 ] {[proInfo.proName]}

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Chemical Structure| 1538604-68-0
Chemical Structure| 1538604-68-0
Structure of 1538604-68-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1538604-68-0 ]

CAS No. :1538604-68-0 MDL No. :MFCD28900729
Formula : C26H22Cl2N4O3 Boiling Point : -
Linear Structure Formula :- InChI Key :TXEBNKKOLVBTFK-UHFFFAOYSA-N
M.W : 509.38 Pubchem ID :72710839
Synonyms :

Calculated chemistry of [ 1538604-68-0 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 22
Fraction Csp3 : 0.12
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 141.13
TPSA : 85.37 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.08
Log Po/w (XLOGP3) : 6.37
Log Po/w (WLOGP) : 6.61
Log Po/w (MLOGP) : 3.78
Log Po/w (SILICOS-IT) : 6.14
Consensus Log Po/w : 5.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.95
Solubility : 0.0000574 mg/ml ; 0.000000113 mol/l
Class : Poorly soluble
Log S (Ali) : -7.95
Solubility : 0.00000566 mg/ml ; 0.0000000111 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.55
Solubility : 0.0000000145 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.33

Safety of [ 1538604-68-0 ]

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 [ 1538604-68-0 ]

* 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 [ 1538604-68-0 ]
  • Downstream synthetic route of [ 1538604-68-0 ]

[ 1538604-68-0 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 1538605-10-5 ]
  • [ 814-68-6 ]
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YieldReaction ConditionsOperation in experiment
61% With N-ethyl-N,N-diisopropylamine In dichloromethane at 0℃; for 2 h; Synthesis of N- (2- ((6- (2,6-dichloro-3 ,5-dimethoxyphenyl)quinazolin-2-yl)amino)-3- methylphenyl)acrylamide. N’- (6- (2,6-dichloro-3 ,5-dimethoxyphenyl)quinazolin-2-yl)-6-methylbenzene- 1 ,2-diamine (5.16 g, 11.33 mmol) was taken up in DCM (100 ml) and cooled to 0°C, followed by addition of DIEA (1.78 1 ml, 10.20 mmol) and acryloyl chloride (1.0 13 ml, 12.47 mmol) and stirred at 0°C for 2 hours. The mixture was loaded directly onto silica gel and purified by flash chromatography using 0-100percent EtOAc/Hexanes gradient. N-(2-((6-(2,6-dichloro-3,5- dimethoxyphenyl)quinazolin-2-yl)amino)-3-methylphenyl)acrylamide was recovered as an offwhite solid (3.5 g, 61percent yield). MS (ES+) C26H22C12N403, 509 [M + H]. ‘H NMR (400 MHz,DMSO-d6) ö 9.53 (s, 1H), 9.23 (s, 1H), 8.68 (s, 1H), 7.82— 7.65 (m, 2H), 7.51 (s, 2H), 7.21 (m, 1H), 7.12 (d, J= 6.8 Hz, 1H), 7.01 (s, 1H), 6.49 (dd, J= 17.0, 10.2 Hz, 1H), 6.28—6.15 (m, 1H),5.68 (dd, J= 10.2, 2.0 Hz, 1H), 3.97 (s, 6H), 2.19 (s, 3H).
Reference: [1] Patent: WO2014/11900, 2014, A2, . Location in patent: Page/Page column 42; 43; 44
  • 2
  • [ 5794-88-7 ]
  • [ 1538604-68-0 ]
Reference: [1] Patent: WO2014/11900, 2014, A2,
  • 3
  • [ 20712-12-3 ]
  • [ 1538604-68-0 ]
Reference: [1] Patent: WO2014/11900, 2014, A2,
  • 4
  • [ 29124-57-0 ]
  • [ 1538604-68-0 ]
Reference: [1] Patent: WO2014/11900, 2014, A2,
  • 5
  • [ 79885-37-3 ]
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Reference: [1] Patent: WO2014/11900, 2014, A2,
  • 6
  • [ 882672-05-1 ]
  • [ 1538604-68-0 ]
Reference: [1] Patent: WO2014/11900, 2014, A2,
  • 7
  • [ 1538605-05-8 ]
  • [ 1538604-68-0 ]
Reference: [1] Patent: WO2014/11900, 2014, A2,
  • 8
  • [ 1538605-06-9 ]
  • [ 1538604-68-0 ]
Reference: [1] Patent: WO2014/11900, 2014, A2,
  • 9
  • [ 1538605-09-2 ]
  • [ 1538604-68-0 ]
Reference: [1] Patent: WO2014/11900, 2014, A2,
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