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[ CAS No. 1035555-63-5 ] {[proInfo.proName]}

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Chemical Structure| 1035555-63-5
Chemical Structure| 1035555-63-5
Structure of 1035555-63-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1035555-63-5 ]

CAS No. :1035555-63-5 MDL No. :MFCD24386349
Formula : C17H15F2IN4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :RCLQNICOARASSR-SECBINFHSA-N
M.W : 504.23 Pubchem ID :24963252
Synonyms :

Calculated chemistry of [ 1035555-63-5 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.24
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 106.9
TPSA : 109.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 2.07
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.128 mg/ml ; 0.000254 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.938 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.11
Solubility : 0.00392 mg/ml ; 0.00000778 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.75

Safety of [ 1035555-63-5 ]

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 [ 1035555-63-5 ]

* 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 [ 1035555-63-5 ]
  • Downstream synthetic route of [ 1035555-63-5 ]

[ 1035555-63-5 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 1035555-51-1 ]
  • [ 1035555-63-5 ]
YieldReaction ConditionsOperation in experiment
33% With Selectfluor In N,N-dimethyl-formamide; acetonitrile at 20℃; for 0.166667 h; Example 18: (i?)-3-(2,3-Dihydroxypropyl)-6-fluoro-5-(2-fluoro-4-iodophenylamino)-8- methylpyrido[2,3-d]pyrimidine-4,7(3/f,8H)-dione; To a solution of (i?)-3-(2,3-dihydroxypropyl)-5-(2-fluoro-4-iodophenylamino)- 8-methylpyrido[2,3-d]pyrimidine-4,7(3/f,8H)-dione (example 6) (1 g, 2.06 mmol, 1 eq) in DMF (19 mL) was added dropwise a mixture of Selectfluor (801 mg, 2.26 mmol, 1.1 eq) <n="124"/>in acetonitrile (9 niL) and DMF (5 niL) at ambient temperature while stirring under nitrogen. The reaction mixture was stirred for 10 minutes at ambient temperature and filtered. The filtrate was purified by preparatory LC/MS (30-55percent CH3CN in H2O) to give (i?)-3-(2,3-dihydroxypropyl)-6-fluoro-5-(2-fluoro-4-iodophenylamino)-8- methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione (example 18) as an off-white solid. The recovered starting material was subjected to the same reaction conditions to produce a second crop of product. The total yield of product was 347 mg (33percent yield). 1H NMR (400 MHz, DMSO-J6) δ ppm 3.36 - 3.40 (m, 1 H) 3.43 - 3.50 (m, 1 H) 3.58 (s, 3 H) 3.61 - 3.72 (m, 1 H) 3.72 - 3.82 (m, 1 H) 4.27 - 4.37 (m, 1 H) 4.78 - 4.87 (m, 1 H) 5.14 (d, J=5.81 Hz, 1 H) 6.93 - 7.03 (m, 1 H) 7.53 (d, J=8.84 Hz, 1 H) 7.65 - 7.74 (m, 1 H) 8.52 (s, 1 H) 10.25 (d, J=LOl Hz, 1 H). [M+H] calc'd for Ci7Hi5F2IN4O4, 505; found, 505.
Reference: [1] Patent: WO2008/79814, 2008, A2, . Location in patent: Page/Page column 122-123
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 5, p. 1315 - 1319
[3] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
  • 2
  • [ 1227054-01-4 ]
  • [ 1035555-63-5 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
[2] Patent: US2010/125138, 2010, A1, . Location in patent: Page/Page column 8
  • 3
  • [ 1122-67-4 ]
  • [ 1035555-63-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 5, p. 1315 - 1319
[2] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
  • 4
  • [ 1035556-23-0 ]
  • [ 1035555-63-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 5, p. 1315 - 1319
[2] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
  • 5
  • [ 1035556-25-2 ]
  • [ 1035555-63-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 5, p. 1315 - 1319
[2] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
  • 6
  • [ 1035556-27-4 ]
  • [ 1035555-63-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 5, p. 1315 - 1319
[2] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
  • 7
  • [ 1035556-22-9 ]
  • [ 1035555-63-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 5, p. 1315 - 1319
[2] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
  • 8
  • [ 1035556-24-1 ]
  • [ 1035555-63-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 5, p. 1315 - 1319
[2] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
  • 9
  • [ 1035555-88-4 ]
  • [ 1035555-63-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 5, p. 1315 - 1319
  • 10
  • [ 1227053-97-5 ]
  • [ 1035555-63-5 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
[2] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
  • 11
  • [ 1227053-96-4 ]
  • [ 1035555-63-5 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
[2] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
  • 12
  • [ 1402613-56-2 ]
  • [ 1035555-63-5 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
[2] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
  • 13
  • [ 1035556-26-3 ]
  • [ 1035555-63-5 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
  • 14
  • [ 1227053-98-6 ]
  • [ 1035555-63-5 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
  • 15
  • [ 1227053-99-7 ]
  • [ 1035555-63-5 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 10, p. 1652 - 1659
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