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[ CAS No. 1700693-08-8 ] {[proInfo.proName]}

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Chemical Structure| 1700693-08-8
Chemical Structure| 1700693-08-8
Structure of 1700693-08-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1700693-08-8 ]

CAS No. :1700693-08-8 MDL No. :MFCD28975160
Formula : C19H21ClN6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HUEKBQXFNHWTQQ-UHFFFAOYSA-N
M.W : 416.86 Pubchem ID :112499966
Synonyms :
Chemical Name :(4-((5-Chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)(morpholino)methanone

Calculated chemistry of [ 1700693-08-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.32
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 114.64
TPSA : 104.4 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.06
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.31
Log Po/w (MLOGP) : 0.99
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.01
Solubility : 0.0406 mg/ml ; 0.0000974 mol/l
Class : Moderately soluble
Log S (Ali) : -4.38
Solubility : 0.0174 mg/ml ; 0.0000417 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.33
Solubility : 0.000194 mg/ml ; 0.000000466 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.01

Safety of [ 1700693-08-8 ]

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 [ 1700693-08-8 ]

* 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 [ 1700693-08-8 ]

[ 1700693-08-8 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 39929-79-8 ]
  • [ 1700693-08-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: trichlorophosphate; N-ethyl-N,N-diisopropylamine / toluene / 70 - 106 °C 2.1: N-chloro-succinimide / dichloromethane; tetrahydrofuran / 2.5 h / 90 °C / Microwave irradiation 3.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C 3.2: 3 h / 20 °C 4.1: methanol / 1 h / 70 °C 5.1: potassium carbonate; tris-(dibenzylideneacetone)dipalladium(0); XPhos / iso-butanol / 6 h / 90 °C / Inert atmosphere 6.1: trifluoroacetic acid / dichloromethane / 3 h / 50 °C 6.2: 6 h
Multi-step reaction with 5 steps 1: trichlorophosphate; N-ethyl-N,N-diisopropylamine / toluene / 2 h / 70 - 106 °C 2: N-chloro-succinimide / dichloromethane; tetrahydrofuran / 2.5 h / 90 °C / Microwave irradiation 3: sodium hydride; N,N-dimethyl-formamide / water / 3.83 h / 0 - 20 °C 4: methanol / 1 h / 20 - 70 °C 5: XPhos; tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate / iso-butanol / 6 h / 90 °C
  • 2
  • [ 90213-66-4 ]
  • [ 1700693-08-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: N-chloro-succinimide / dichloromethane; tetrahydrofuran / 2.5 h / 90 °C / Microwave irradiation 2.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C 2.2: 3 h / 20 °C 3.1: methanol / 1 h / 70 °C 4.1: potassium carbonate; tris-(dibenzylideneacetone)dipalladium(0); XPhos / iso-butanol / 6 h / 90 °C / Inert atmosphere 5.1: trifluoroacetic acid / dichloromethane / 3 h / 50 °C 5.2: 6 h
Multi-step reaction with 4 steps 1: N-chloro-succinimide / dichloromethane; tetrahydrofuran / 2.5 h / 90 °C / Microwave irradiation 2: sodium hydride; N,N-dimethyl-formamide / water / 3.83 h / 0 - 20 °C 3: methanol / 1 h / 20 - 70 °C 4: XPhos; tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate / iso-butanol / 6 h / 90 °C
  • 3
  • [ 1053228-28-6 ]
  • [ 1700693-08-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C 1.2: 3 h / 20 °C 2.1: methanol / 1 h / 70 °C 3.1: potassium carbonate; tris-(dibenzylideneacetone)dipalladium(0); XPhos / iso-butanol / 6 h / 90 °C / Inert atmosphere 4.1: trifluoroacetic acid / dichloromethane / 3 h / 50 °C 4.2: 6 h
Multi-step reaction with 3 steps 1: sodium hydride; N,N-dimethyl-formamide / water / 3.83 h / 0 - 20 °C 2: methanol / 1 h / 20 - 70 °C 3: XPhos; tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate / iso-butanol / 6 h / 90 °C
  • 4
  • [ 1313036-72-4 ]
  • [ 1700693-08-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: methanol / 1 h / 70 °C 2.1: potassium carbonate; tris-(dibenzylideneacetone)dipalladium(0); XPhos / iso-butanol / 6 h / 90 °C / Inert atmosphere 3.1: trifluoroacetic acid / dichloromethane / 3 h / 50 °C 3.2: 6 h
Multi-step reaction with 2 steps 1: methanol / 1 h / 20 - 70 °C 2: XPhos; tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate / iso-butanol / 6 h / 90 °C
  • 5
  • [ 761441-08-1 ]
  • [ 1700693-15-7 ]
  • [ 1700693-08-8 ]
YieldReaction ConditionsOperation in experiment
58% With tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate; XPhos In iso-butanol at 90℃; for 6h; 1.6 (4-((5 -chloro-4-(methylamino)-7H-pyrrolo[2, 3 -d]pyrimidin-2-yl)amino)-3 - methoxyphenyl)(morpholino)methanone (18) To a solution of 2,5 -dichloro-N-methyl-7-((2-(trimethyl silyl)ethoxy)methyl)-7H- pyrrolo[2,3-d]pyrimidin-4-amine (100 mg, 0.28 mmol) in sec-BuOH (5 mL) was added (4- amino-3-methoxyphenyl)(morpholino)methanone (82 mg, 0.35 mmol) and K2C03 (77.4 mg,0.56 mmol). The reaction mixture was degassed for 5 mm and then Pd2(dba)3 (FrIs dibei zyIdeneceroned pIadum 0)) (15.4 mg, 0.017 mmol) and 2- dicyclohexylphosphino-2 ‘,4 ‘,6 ‘-trii sopropylbiphenyl (12 mg, 0.025 mmol) were added. The reaction flask was stirred at 90 °C for 6 hr. After cooling to room temperature, the reaction mixture was filtered through a pad of celite and partitioned between ethyl acetate and water. The organic layer was separated and the aqueous layer was extracted with ethyl acetate. The combined organic extracts were washed with brine, dried over Mg504, filtered, and concentrated. The crude product was dissolved in DCM (10 mL) and TFA (2 mL) was added. The resulting mixture was stirred at 50 °C for 3 hr and then the solvent was removed in vacuo. The crude material was dissolved in THF (10 mL) and a saturated solution of NaHCO3 (10 mL) was added and the resulting mixture was stirred for 6 hr. The mixture was extracted with ethyl acetate and the combined organic extracts were washed with brine, dried over Mg504, filtered, and concentrated. Purification by HPLC gave the title compound (68 mg, 58% yield) as a brown solid. ‘H NEVER 400 MHz (DMSO-d6) 5 11.43 (br, 1H), 8.62 (d, J= 4 Hz, 1H), 7.44 (s, 1H), 7.03 (m, 1H), 6.6 (m, 1H), 3.95 (s, 3H), 3.62 - 3.5 (m, 8H), 2.48 (s, 3H); ‘3C NMR 100 MHz (DMSO-d6) 5
Multi-step reaction with 2 steps 1.1: potassium carbonate; tris-(dibenzylideneacetone)dipalladium(0); XPhos / iso-butanol / 6 h / 90 °C / Inert atmosphere 2.1: trifluoroacetic acid / dichloromethane / 3 h / 50 °C 2.2: 6 h
  • 6
  • [ 5081-36-7 ]
  • [ 1700693-08-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: thionyl chloride / toluene / 2 h / 120 °C 2.1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 1 h / 0 - 20 °C 3.1: palladium 10% on activated carbon / methanol / 12 h / 20 °C 4.1: potassium carbonate; tris-(dibenzylideneacetone)dipalladium(0); XPhos / iso-butanol / 6 h / 90 °C / Inert atmosphere 5.1: trifluoroacetic acid / dichloromethane / 3 h / 50 °C 5.2: 6 h
  • 7
  • [ 761440-55-5 ]
  • [ 1700693-08-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: palladium 10% on activated carbon / methanol / 12 h / 20 °C 2.1: potassium carbonate; tris-(dibenzylideneacetone)dipalladium(0); XPhos / iso-butanol / 6 h / 90 °C / Inert atmosphere 3.1: trifluoroacetic acid / dichloromethane / 3 h / 50 °C 3.2: 6 h
  • 8
  • [ 67579-92-4 ]
  • [ 1700693-08-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 1 h / 0 - 20 °C 2.1: palladium 10% on activated carbon / methanol / 12 h / 20 °C 3.1: potassium carbonate; tris-(dibenzylideneacetone)dipalladium(0); XPhos / iso-butanol / 6 h / 90 °C / Inert atmosphere 4.1: trifluoroacetic acid / dichloromethane / 3 h / 50 °C 4.2: 6 h
  • 9
  • [ 1700693-16-8 ]
  • [ 1700693-08-8 ]
YieldReaction ConditionsOperation in experiment
68% Stage #1: C25H35ClN6O4Si With trifluoroacetic acid In dichloromethane at 50℃; for 3h; Stage #2: With sodium hydrogencarbonate In tetrahydrofuran; water for 6h;
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