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[ CAS No. 1383716-40-2 ] {[proInfo.proName]}

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Chemical Structure| 1383716-40-2
Chemical Structure| 1383716-40-2
Structure of 1383716-40-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1383716-40-2 ]

CAS No. :1383716-40-2 MDL No. :MFCD28963904
Formula : C17H17N7 Boiling Point : -
Linear Structure Formula :- InChI Key :XXSDLQLNIVFIJI-UHFFFAOYSA-N
M.W : 319.36 Pubchem ID :67983123
Synonyms :
PIK-III;Vacuolar Protein Sorting 34 Inhibitor 2;Vps34 Inhibitor 2;VPS34-IN2

Calculated chemistry of [ 1383716-40-2 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.24
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 92.07
TPSA : 102.5 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.156 mg/ml ; 0.000488 mol/l
Class : Soluble
Log S (Ali) : -3.79
Solubility : 0.0519 mg/ml ; 0.000162 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.25
Solubility : 0.000181 mg/ml ; 0.000000568 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.03

Safety of [ 1383716-40-2 ]

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 [ 1383716-40-2 ]

* 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.

  • Upstream synthesis route of [ 1383716-40-2 ]

[ 1383716-40-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1383716-87-7 ]
  • [ 50-01-1 ]
  • [ 1383716-40-2 ]
YieldReaction ConditionsOperation in experiment
31.3% With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 4 h; Examples 10a- lOv General method for synthesis of 4'-(cyclopropylmethyl)-N -pyridin-4-yl-4 ,5'- bipyrimidine-2, 2 '-diamines lOa-v.Preparation of 4 '-Cyclopropylmethyl-N2-pyridin-4-yl- [4,5 ' ] bipyrimidinyl-2,2 '- diamine (10a):(10a)To a solution of (3Z)-l-cyclopropyl-4-(dimethylamino)-3-[2-(pyridin-4- ylamino)pyrimidin-4-yl]but-3-en-2-one (9) (80 mg, 0.247 mmol) in DMF (2061 μ), Guanidine HC1 (35.3 mg, 0.371 mmol) and potassium carbonate (103 mg, 0.742 mmol) were added and the reaction was heated at 60°C for 4 hours. The crude product was purified by reverse-phase HPLC [30-90percent organic phase over 15 minutes] followed by Biotage.(TM). silica gel chromatography [10 g SNAP column, 100percent DCM to 12percentMeOH/DCM] to obtain the desired product as a white solid (24.72 mg, 31.3percent yield). 1H NMR (400 MHz, MeOD) δ ppm 0.01 - 0.14 (m, 2 H) 0.39 (q, J=6.06 Hz, 2 H) 0.94 - 1.10 (m, 1 H) 2.87 (d, J=7.07 Hz, 2 H) 7.10 (d, J=5.05 Hz, 1 H) 7.83 (d, J=6.57 Hz, 2 H) 8.30 (d, J=6.57 Hz, 2 H) 8.41 (s, 1 H) 8.57 (d, J=5.05 Hz, 1 H). HRMS (ES+) forC17H17N7 H+ [MH+]: calcd, 320.1624; found, 320.1636. UV-LC: 100percent UV purity at 254/214 nm; /R = 4.67 minute over 7.75 minutes.
Reference: [1] Patent: WO2012/85815, 2012, A1, . Location in patent: Page/Page column 61
[2] ACS Medicinal Chemistry Letters, 2016, vol. 7, # 1, p. 72 - 76
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