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[ CAS No. 1813527-81-9 ] {[proInfo.proName]}

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Chemical Structure| 1813527-81-9
Chemical Structure| 1813527-81-9
Structure of 1813527-81-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1813527-81-9 ]

CAS No. :1813527-81-9 MDL No. :MFCD30489722
Formula : C26H22FN7O3 Boiling Point : -
Linear Structure Formula :- InChI Key :BLMBNKDQXGINRE-UHFFFAOYSA-N
M.W : 499.50 Pubchem ID :118888941
Synonyms :

Calculated chemistry of [ 1813527-81-9 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.12
Num. rotatable bonds : 8
Num. H-bond acceptors : 6.0
Num. H-bond donors : 5.0
Molar Refractivity : 140.79
TPSA : 140.9 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 3.05
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.75
Solubility : 0.0891 mg/ml ; 0.000178 mol/l
Class : Soluble
Log S (Ali) : -4.03
Solubility : 0.0471 mg/ml ; 0.0000944 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -9.31
Solubility : 0.000000246 mg/ml ; 0.0000000005 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.29

Safety of [ 1813527-81-9 ]

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 [ 1813527-81-9 ]

* 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.

  • Downstream synthetic route of [ 1813527-81-9 ]

[ 1813527-81-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 550363-85-4 ]
  • [ 6023-70-7 ]
  • 4-(4-fluoro-3-((piridin-2-ylmethyl)carbamoyl)phenyl)-N-(1H-imidazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: ytterbium(III) triflate / acetonitrile / 4 h / 100 °C 2: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C
  • 2
  • [ 3731-51-9 ]
  • [ 1870843-50-7 ]
  • [ 1813527-81-9 ]
YieldReaction ConditionsOperation in experiment
20% With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; 1 4-(4-fluoro-3-((pyridin-2-ylmethyl)carbamoyl)phenyl)-N-(1H-indazol-5-yl)-6- methyl-2-oxo-1,234-tetrahydropyrimidine-5-carboxamide (E01) 5-(5-((7H-indazol-5-yl)carbamoyl)-6-methyl-2-oxo-l,2,3,4-tetrahydropyrimidin-4-yl)- 2-fluorobenzoic acid 5 (0.300 g, 0.732 mmol), HATU (0.558 g, 1.464 mmol), DIEA (0.26 mL, 1.464 mmol), and 2-(aminomethyl)pyridine, (0.15 mL, 1.464 mmol) were added to 5 mL of DMF in a 25 mL round bottom flask and allowed to stir overnight at room temperature. The reaction was diluted with water and ethyl acetate giving a white suspension in the organic layer. The layers were separated and the organic layer was washed once with Na2C03 and twice with NaCl. The organic suspension was then filtered off and washed with water giving a white solid. The solid was then washed with dichloromethane and purified using flash chromatography (20% MeOH/DCM) yielding 4-(4-fluoro-3-((pyridin-2-ylmethyl)carbamoyl)phenyl)-N-( lH-indazol-5- yl)-6-methyl-2-oxo-l,2,3,4-tetrahydropyrimidine-5-carboxamide (EOl) as a white solid. (20%) 1H NMR (400 MHz, DMSO-J6) δ 12.96 (s, 1H), 9.64 (s, 1H), 8.91 (q, J = 5.3 Hz, 1H), 8.76 (d, J = 2.0 Hz, 1H), 8.48 (d, J = 4.3 Hz, 1H), 7.99 (s, 1H), 7.94 (s, 1H), 7.71 (td, J = 7.7, 1.8 Hz, 1H), 7.66 (dd, J = 6.9, 2.4 Hz, 1H), 7.62 (t, J = 2.4 Hz, 1H), 7.47 - 7.36 (m, 3H), 7.33 - 7.20 (m, 3H), 5.45 (d, J = 2.9 Hz, 1H), 4.53 (d, J = 5.9 Hz, 2H), 2.06 (s, 3H). 13C NMR (126 MHz, DMSO) δ 164.89, 164.024, 158.56, 157.90, 152.83, 149.28, 141.14, 138.93, 137.17, 133.74, 132.47, 130.94, 128.94, 123.77, 123.65, 122.55,121.43, 121.12, 116.71, 116.52, 110.83, 110.30, 105.49, 54.88, 45.15, 17.55. HPLC purity: 97%; MS (ESI+) m/r. 500.3 (M+l), 522.2 (M+Na+).
20% With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃;
  • 3
  • [ 19335-11-6 ]
  • [ 1813527-81-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sodium acetate / acetonitrile / 100 °C 2: ytterbium(III) triflate / acetonitrile / 4 h / 100 °C 3: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C
  • 4
  • [ 6023-70-7 ]
  • [ 1813527-81-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: ytterbium(III) triflate / acetonitrile / 4 h / 100 °C 2: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C
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