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[ CAS No. 1374828-69-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1374828-69-9
Chemical Structure| 1374828-69-9
Structure of 1374828-69-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1374828-69-9 ]

CAS No. :1374828-69-9 MDL No. :MFCD28098661
Formula : C14H16F3N7 Boiling Point : -
Linear Structure Formula :- InChI Key :ZPPUMAMZIMPJGP-UHFFFAOYSA-N
M.W : 339.32 Pubchem ID :69093374
Synonyms :
DNL201
Chemical Name :2-Methyl-2-(3-methyl-4-((4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)propanenitrile

Calculated chemistry of [ 1374828-69-9 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.43
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 81.95
TPSA : 91.45 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 4.01
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.51
Solubility : 0.105 mg/ml ; 0.00031 mol/l
Class : Soluble
Log S (Ali) : -4.03
Solubility : 0.0313 mg/ml ; 0.0000923 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.82
Solubility : 0.00509 mg/ml ; 0.000015 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.98

Safety of [ 1374828-69-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1374828-69-9 ]

* 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 [ 1374828-69-9 ]

[ 1374828-69-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 205672-24-8 ]
  • [ 1374828-69-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: trifluoroacetic acid / 2-methoxy-ethanol / 1.5 h / 100 °C / sealed tube 2.1: trifluoroacetic acid / 2-methoxy-ethanol / 0.5 h / 70 °C 2.2: 20 °C / pH 8 3.1: trichlorophosphate / 1 h / 90 °C 3.2: pH 8 / Cooling with ice
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