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[ CAS No. 220641-87-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 220641-87-2
Chemical Structure| 220641-87-2
Structure of 220641-87-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 220641-87-2 ]

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Product Details of [ 220641-87-2 ]

CAS No. :220641-87-2 MDL No. :MFCD06658492
Formula : C6H13NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :WGYZZCUTSHNMET-UHFFFAOYSA-N
M.W : 115.17 Pubchem ID :6991950
Synonyms :

Calculated chemistry of [ 220641-87-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.73
TPSA : 21.26 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 0.2
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.61
Solubility : 28.0 mg/ml ; 0.243 mol/l
Class : Very soluble
Log S (Ali) : -0.21
Solubility : 71.8 mg/ml ; 0.623 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.16
Solubility : 7.95 mg/ml ; 0.069 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 220641-87-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 220641-87-2 ]

* 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 [ 220641-87-2 ]

[ 220641-87-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 220641-87-2 ]
  • [ 937046-98-5 ]
  • [ 51323-43-4 ]
  • 7-(3-((methyl(tetrahydro-2H-pyran-4-yl)amino)methyl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% To a suspension of N-methyltetrahydro-2H-pyran-4-amine (541 mg, 4.69 mmol) and <strong>[51323-43-4](3-(bromomethyl)phenyl)boronic acid</strong> (756 mg, 3.52 mmol) in acetonitrile (8 mL) was added K2C03 (973 mg, 7.04 mmol) under anhydrous conditions. After stirring at room temperature for 10 h, the reaction mixture was concentrated, phosphoric acid,potassium salt (1.50 g, 2.35 mmol), 7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine (500 mg, 2.347 mmol), dioxane (8 mL) and water (4 mL) were added. The reaction vessel was evacuated, backfilled with N2 and then degassed by bubbling N2 with sonication. Tetrakis triphenylphosphine (271 mg, 0.235 mol) was added and the degassing process was repeated. The resulting reaction mixture was heated at 140 C in a microwave for 45mm. The reaction complex was cooled, filtered, and washed with water. The filtrate was extracted with ethyl acetate (10 mL x 3). The organic layers were combined, dried and concentrated. The crude mixture was dissolved in DMF, and purified by preparative LC Method C to obtain 7-(3 -((methyl(tetrahydro-2H-pyran-4-yl)amino)methyl)phenyl) pyrrolo[2,1-f][1,2,4]triazin-4-amine, TFA (636 mg, 60% yield). LC/MS (M+H) =338.30.
  • 2
  • [ 220641-87-2 ]
  • 7-bromo-5-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine [ No CAS ]
  • [ 51323-43-4 ]
  • 7-(3-((methyl(tetrahydro-2H-pyran-4-yl)amino)methyl)phenyl)-5-(1-(tetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
41% N-Methyltetrahydro-2H-pyran-4-amine (19 mg,(bromomethyl)phenyl)boronic acid (23.60 mg, 0.111 mmol) were suspended in15 acetonitrile (2 mL). K2C03 (37.9 mg, 0.275 mmol) was added, then the reaction mixture was stirred at room temperature for lOh. The reaction mixture was concentrated, dioxane (1 mL) and water (0.5 mL), phosphoric acid, potassium salt (46.6 mg, 0.22 mmol) and 7- bromo-5 -(1 -(tetrahydro-2H-pyran-4-yl)- 1 H- 1,2,3 -triazol-5 -yl)pyrrolo[2, 1 -f] [1 ,2,4]triazin- 4-amine (20 mg, 0.055 mmol) (Intermediate Ri) were added to the residue. The reaction20 vessel was evacuated, backfilled with N2 and then degassed by bubbling N2 while being sonicated. Tetrakis triphenylphosphine (7 mg, 5.49 .imol) was added and the degassing process was repeated. The reaction mixture was heated at 140 C in a microwave for 45 mm. The reaction complex was filtered, washed with water and extracted with ethyl acetate (10 mL x 3). The organic layers were combined, dried and concentrated. The25 crude mixture was purified by preparative LC method C to provide 7-(3-((methyl (tetrahydro-2H-pyran-4-yl)amino)methyl)phenyl)-5 -(1 -(tetrahydro-2H-pyran-4-yl)- 1 H- 1 ,2,3-triazol-5-yl)pyrrolo[2, 1 -f] [1 ,2,4]triazin-4-amine (8.2 mg, 41% yield). LC/MS(M+H) = 489.30. ?HNMR(500 MHz, MeOD) 5 1.72 (m, 2H), 1.85 (m, 2H), 2.01 (m,2H), 2.29 (s, 3H), 2.42 (m, 2H), 2.75 (m, 1H), 3.42 (m, 2H), 3.47 (m, 2H), 3.73 (s, 2H),4.06 (m, 4H), 4.56 (m, 1H), 6.97 (s, 1H), 7.37 (d, 2H), 7.47 (t, 1H), 7.84 (s, 1H), 7.95 (m,2H), 8.01 (s, 1H).
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