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[ CAS No. 862729-13-3 ]

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3d Animation Molecule Structure of 862729-13-3
Chemical Structure| 862729-13-3
Chemical Structure| 862729-13-3
Structure of 862729-13-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 862729-13-3 ]

CAS No. :862729-13-3 MDL No. :MFCD21603870
Formula : C7H7IN4 Boiling Point : -
Linear Structure Formula :- InChI Key :VNFSLRASQZPDFQ-UHFFFAOYSA-N
M.W :274.06 g/mol Pubchem ID :59424180
Synonyms :

Calculated chemistry of [ 862729-13-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.91
TPSA : 56.73 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.581 mg/ml ; 0.00212 mol/l
Class : Soluble
Log S (Ali) : -1.7
Solubility : 5.5 mg/ml ; 0.0201 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.558 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.05

Safety of [ 862729-13-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 862729-13-3 ]

* 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 [ 862729-13-3 ]
  • Downstream synthetic route of [ 862729-13-3 ]

[ 862729-13-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 163622-50-2 ]
  • [ 74-88-4 ]
  • [ 862729-13-3 ]
YieldReaction ConditionsOperation in experiment
50% With potassium carbonate In N,N-dimethyl-formamide for 8 h; To a solution of 750 mg (2.88 mmol) of 5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine in 20 mL of dry DMF, 190 μL (3.02 mmol) of methyl iodide and 795 mg (5.76 mmol) of anhydrous potassium carbonate were added. After 8 h the solvent was evaporated, the residue taken up with DCM and washed with water. The organic layer was dried over anhydrous Na2S04 and evaporated again to afford 394 mg (50percent) of the title compound. HRMS (ESI) calcd for C7H7N4I [M+H]+ 274.9788, found 274.9788.
Reference: [1] Patent: WO2014/184069, 2014, A1, . Location in patent: Page/Page column 34; 35
  • 2
  • [ 1500-85-2 ]
  • [ 862729-13-3 ]
Reference: [1] Patent: WO2014/184069, 2014, A1,
  • 3
  • [ 123148-78-7 ]
  • [ 862729-13-3 ]
Reference: [1] Patent: WO2017/220477, 2017, A1,
Historical Records

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[ 862729-13-3 ]

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