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[ CAS No. 1160474-88-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1160474-88-3
Chemical Structure| 1160474-88-3
Structure of 1160474-88-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1160474-88-3 ]

CAS No. :1160474-88-3 MDL No. :MFCD12025950
Formula : C17H28N4 Boiling Point : -
Linear Structure Formula :- InChI Key :NSRZBHINVOJEPU-UHFFFAOYSA-N
M.W : 288.43 Pubchem ID :45588459
Synonyms :

Calculated chemistry of [ 1160474-88-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.65
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 101.36
TPSA : 35.74 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.89
Log Po/w (XLOGP3) : 2.58
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.134 mg/ml ; 0.000464 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.303 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.238 mg/ml ; 0.000826 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.54

Safety of [ 1160474-88-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P363-P501 UN#:
Hazard Statements:H302+H312+H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1160474-88-3 ]

* 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.

  • Downstream synthetic route of [ 1160474-88-3 ]

[ 1160474-88-3 ] Synthesis Path-Downstream   1~7

  • 2
  • [ 885704-49-4 ]
  • [ 1160474-88-3 ]
YieldReaction ConditionsOperation in experiment
92% With ammonium chloride; zinc In tetrahydrofuran; methanol; water at 90℃; for 1h; Reflux; 2 4-(4-Methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)aniline (6b): To a mixture of 1-Methyl-4-(3-(4-methylpiperidin-1-yl)-4-nitrophenyl)piperazine (1.2 g, 3.76 mmol), and NH4Cl (2.01 g, 37.6 mmol) in THF/MeOH/H2O (10:5:3) (20 mL), was added Zn dust (2.46 g, 37.6 mmol) at 90 C, then the mixture was refluxed for 1 h. After completion of the reaction, the reaction mixture was filtered through Celite and partitioned between EtOAc and brine. The organic layer was separated, dried over anhydrous MgSO4, filtered, and concentrated in vacuo. The resulting residue was purified by silica gel column chromatography (CH2Cl2: MeOH = 9:1) to give 4-(4- methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)aniline as a brown solid (1.0 g, 92.0% yield).
With hydrogen In ethanol at 20℃; for 1h;
  • 3
  • [ 1160474-88-3 ]
  • [ 212197-74-5 ]
  • 5-cyano-N-(4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl)furan-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
87.8% With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; To the mixture of 4-(4-Methylpiperazin-1-yl)-2- (4-methylpiperidin-1-yl)aniline (0.5 g, 1.73 mmol), <strong>[212197-74-5]5-cyanofuran-2-carboxylic acid</strong> (0.28 g, 2.08 mmol), HATU (0.79 g, 2.08 mmol), in DMF (10 mL) was added DIPEA (0.60 mL, 3.46 mmol). The reaction mixture was stirred at room temperature overnight and then partitioned between EtOAc and brine. The organic layer was separated, dried over anhydrous MgSO4, filtered, and concentrated under a vacuum. The resulting residue was purified by silica gel column chromatography (CH2Cl2: MeOH = 9:1) to give 5-cyano-N-(4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1- yl)phenyl)furan-2-carboxamide as a yellow solid (0.62 g, 87.8% yield).1H NMR (500 MHz, CDCl3) d 9.60 (s, 1H), 8.30 (d, J = 5.0 Hz, 1H), 7.25 (d, J = 5.0 Hz, 1H), 7.21 (d, J = 5.0 Hz, 1H), 6.79 (s, 1H), 6.72 (d, J = 5.0 Hz, 1H), 3.19 (t, J = 5.0 Hz, 4H), 2.99 (t, J = 5.0 Hz, 2H), 2.73 (t, J = 10.0 Hz, 2H), 2.59 (t, J = 5.0 Hz, 4H), 2.36 (s, 3H), 1.84 (d, J = 10.0 Hz, 2H),1.52-1.47 (m, 3H), 1.07 (d, J = 5.0 Hz, 3H).
  • 4
  • [ 1160474-88-3 ]
  • [ 80242-24-6 ]
  • 4-cyano-N-(4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl)-1H-pyrrole-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
87.8% With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃; 2 4-Cyano-N-(4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl)-1H- pyrrole-2-carboxamide (1e) (JHU11761): To the mixture of 4-(4-Methylpiperazin- 1-yl)-2-(4-methylpiperidin-1-yl)aniline (0.5 g, 1.73 mmol), 5-cyanofuran-2- carboxylic acid (0.28 g, 2.08 mmol), HATU (0.79 g, 2.08 mmol), in DMF (10 mL) was added DIPEA (0.60 mL, 3.46 mmol). The reaction mixture was stirred at room temperature overnight and then partitioned between EtOAc and brine. The organic layer was separated, dried over anhydrous MgSO4, filtered, and concentrated under a vacuum. The resulting residue was purified by silica gel column chromatography (CH2Cl2: MeOH = 9:1) to give 4-cyano-N-(4-(4-methylpiperazin-1-yl)-2-(4- methylpiperidin-1-yl)phenyl)-1H-pyrrole-2-carboxamide as a brown solid (0.62 g, 87.8% yield).1H NMR (500 MHz, CDCl3) d 10.58 (s, 1H), 9.0 (s, 1H), 8.25 (d, J = 5.0 Hz, 1H), 7.45 (s, 1H), 6.82 (d, J = 10.0 Hz, 2H), 6.72 (d, J = 5.0 Hz, 1H), 3.19 (t, J = 5.0 Hz, 4H), 2.99 (t, J = 5.0 Hz, 2H), 2.73 (t, J = 10.0 Hz, 2H), 2.60 (t, J = 5.0 Hz, 4H), 2.37 (s, 3H), 1.84 (d, J = 10.0 Hz, 3H), 1.52-1.47 (m, 2H), 1.08 (d, J = 5.0 Hz, 3H).
  • 5
  • [ 700-37-8 ]
  • [ 1160474-88-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: ethanol / 0.67 h / 0 - 23 °C 2: 12 h / 138 °C / Inert atmosphere 3: ammonium chloride; zinc / tetrahydrofuran; methanol; water / 1 h / 90 °C / Reflux
  • 6
  • [ 626-58-4 ]
  • [ 1160474-88-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: ethanol / 0.67 h / 0 - 23 °C 2: 12 h / 138 °C / Inert atmosphere 3: ammonium chloride; zinc / tetrahydrofuran; methanol; water / 1 h / 90 °C / Reflux
  • 7
  • [ 885704-47-2 ]
  • [ 1160474-88-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 12 h / 138 °C / Inert atmosphere 2: ammonium chloride; zinc / tetrahydrofuran; methanol; water / 1 h / 90 °C / Reflux
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