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[ CAS No. 219580-11-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 219580-11-7
Chemical Structure| 219580-11-7
Structure of 219580-11-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 219580-11-7 ]

CAS No. :219580-11-7 MDL No. :MFCD08705327
Formula : C28H41N7O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DXCUKNQANPLTEJ-UHFFFAOYSA-N
M.W : 523.67 Pubchem ID :1401
Synonyms :

Calculated chemistry of [ 219580-11-7 ]

Physicochemical Properties

Num. heavy atoms : 38
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.5
Num. rotatable bonds : 15
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 153.57
TPSA : 113.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.42
Log Po/w (XLOGP3) : 4.5
Log Po/w (WLOGP) : 4.78
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 4.05
Consensus Log Po/w : 4.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.24
Solubility : 0.00299 mg/ml ; 0.00000571 mol/l
Class : Moderately soluble
Log S (Ali) : -6.6
Solubility : 0.00013 mg/ml ; 0.000000248 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.38
Solubility : 0.00000022 mg/ml ; 0.0000000004 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.3

Safety of [ 219580-11-7 ]

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

Application In Synthesis of [ 219580-11-7 ]

* 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 [ 219580-11-7 ]

[ 219580-11-7 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 862370-79-4 ]
  • [ 1609-86-5 ]
  • [ 219580-11-7 ]
YieldReaction ConditionsOperation in experiment
80% Stage #1: N2-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine With sodium hydride In N,N-dimethyl-formamide at 20℃; for 1.5h; Stage #2: Tert-butyl isocyanate In N,N-dimethyl-formamide at 20℃; for 16h;
  • 2
  • [ 862370-77-2 ]
  • [ 219580-11-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: 18.30 g / 2-(phenylsulfonyl)-3-phenyloxaziridine / CHCl3 / 24 h / 20 °C 2.1: 72 percent / dioxane / 50 °C 3.1: NaH / dimethylformamide / 1.5 h / 20 °C 3.2: 80 percent / dimethylformamide / 16 h / 20 °C
  • 3
  • [ 862370-78-3 ]
  • [ 219580-11-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 72 percent / dioxane / 50 °C 2.1: NaH / dimethylformamide / 1.5 h / 20 °C 2.2: 80 percent / dimethylformamide / 16 h / 20 °C
  • 4
  • [ 770-31-0 ]
  • [ 219580-11-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: NaH / tetrahydrofuran / 1.5 h / 20 °C 1.2: tetrahydrofuran / 20 °C 2.1: 18.30 g / 2-(phenylsulfonyl)-3-phenyloxaziridine / CHCl3 / 24 h / 20 °C 3.1: 72 percent / dioxane / 50 °C 4.1: NaH / dimethylformamide / 1.5 h / 20 °C 4.2: 80 percent / dimethylformamide / 16 h / 20 °C
  • 5
  • [ 13388-75-5 ]
  • [ 219580-11-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: NaH / tetrahydrofuran / 1.5 h / 20 °C 1.2: tetrahydrofuran / 20 °C 2.1: 18.30 g / 2-(phenylsulfonyl)-3-phenyloxaziridine / CHCl3 / 24 h / 20 °C 3.1: 72 percent / dioxane / 50 °C 4.1: NaH / dimethylformamide / 1.5 h / 20 °C 4.2: 80 percent / dimethylformamide / 16 h / 20 °C
  • 6
  • [ 219580-11-7 ]
  • [ 1538605-64-9 ]
YieldReaction ConditionsOperation in experiment
With sulfuryl dichloride In acetonitrile at 0℃; for 2h; 17 Example 17: Synthesis of COMPOUND 55 Example 17: Synthesis of COMPOUND 55. In a dried vessel, sulfuryl chloride (2 equiv.) is added to a solution of 1-(tert-butyl)-3-(2- ((4-(diethylamino)butyl)amino)-6- (3 ,5-dimethoxyphenyl)pyrido [2,3-d]pyrimidin-7-yl)urea (1 equiv.) in anhydrous acetonitrile at 0°C. After stirring for 2 hours, the reaction mixture is dilutedwith dichloromethane and washed with aqueous saturated sodium bicarbonate solution. The crude product, 1 -(tert-butyl)-3 -(6- (2,6-dichloro-3 ,5-dimethoxyphenyl)-2- ((4- (diethylamino)butyl)amino)pyrido[2,3-d]pyrimidin-7-yl)urea, is used in the next step without further purification.
  • 7
  • [ 219580-11-7 ]
  • [ 1538605-00-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sulfuryl dichloride / acetonitrile / 2 h / 0 °C 2: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / 0 - 20 °C
  • 8
  • [ 219580-11-7 ]
  • [ 814-68-6 ]
  • [ 1538604-97-5 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 20℃; for 2h; 16 Example 16: Synthesis of COMPOUND 52 Example 16: Synthesis of COMPOUND 52 The starting material 1- (tert-butyl)-3- (2- ((4- (diethylamino)butyl)amino)-6- (3,5- dimethoxyphenyl)pyrido [2,3-d]pyrimidin-7-yl)urea (PD 173074) can be purchased from, e.g., SelleckChem.com. In a dried vessel, acryloyl chloride (2 equiv.) and diisopropylethylamine (4.3 equiv.) are added to a solution of 1 -(tert-butyl)-3- (2-((4- (diethylamino)butyl)amino)-6-(3 ,5 -dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea (1 equiv.) in anhydrous dichloromethane at0°C. After stuffing at room temperature for 2 hours, the reaction mixture is concentrated, diluted with DMSO and purified by reverse phase HPLC (5-95% water/acetonitrile). After concentrating the fractions, the product N- (7 -(3- (tert-butyl)ureido)-6-(3 ,5 - dimethoxyphenyl)pyrido [2,3-d]pyrimidin-2-yl)-N- (4- (diethylamino)butyl)acrylamide is obtainedas a pale yellow foam. LCMS (M+1) = 578.2.
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