CAS No.873697-71-3,Omecamtiv mecarbil Suppliers

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Basic Information

Molecular Structure:
CAS No.:	873697-71-3
Name:	Omecamtiv mecarbil
Article Data:	11

Formula:	C₂₀H₂₄FN₅O₃
Molecular Weight:	401.441
Synonyms:	CK 1827452;UNII-2M19539ERK;Methyl 4-((2-fluoro-3-(((6-methylpyridin-3-yl)carbamoyl)amino)phenyl)methyl) piperazine-1-carboxylate;
Density:	1.344 g/cm³
Melting Point:	180℃
Boiling Point:	456.78 °C at 760 mmHg
Flash Point:	230.052 °C
Solubility:	40.25mg/L at 25℃
PSA:	90.29000
LogP:	3.01950

Synthetic route

: 732245-99-7
5-isocyanato-2-methylpyridine

: 873697-70-2
methyl 4-(3-amino-2-fluorobenzyl)piperazine-1-carboxylate

: 873697-71-3
methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate

Conditions

Conditions	Yield
In acetone at 20℃; Heating/reflux;	86%
In acetone at 20℃; Heating / reflux;	86%
In acetone at 20℃; for 6.65h; Heating / reflux;	86%
In acetone at 20℃; Heating / reflux;	73%
In acetone for 6.5h; Heating / reflux;	73%

: 873697-70-2
methyl 4-(3-amino-2-fluorobenzyl)piperazine-1-carboxylate

: 1628206-34-7
phenyl (6-methylpyridin-3-yl)carbamate hydrochloride

: 873697-71-3
methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran; acetonitrile at 57℃; for 21h; Industrial scale;	82%
With N-ethyl-N,N-diisopropylamine In acetonitrile at 55℃; for 18h;	47 g

: 80287-53-2, 3430-14-6
5-Amino-2-methylpyridine

: C20H22FN3O4

: 873697-71-3
methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate

Conditions

Conditions	Yield
In toluene at 80℃; for 15h; Inert atmosphere;	81%

: 873697-70-2
methyl 4-(3-amino-2-fluorobenzyl)piperazine-1-carboxylate

: C13H12N2O2*(x)ClH

: 873697-71-3
methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran; acetonitrile	80%

: 732245-99-7
5-isocyanato-2-methylpyridine

: 942224-53-5
tert-butyl 4-(3-amino-2-fluorobenzyl)piperazine-1-carboxylate

: 873697-71-3
methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate

Conditions

Conditions	Yield
In acetone at 20℃; for 5.65h; Heating / reflux;	73%

: 3430-13-5
5-bromo-2-methylpyridine

: 873697-71-3
methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: t-BuBrettPhos; palladium diacetate; caesium carbonate / tetrahydrofuran; water / 2 h / 85 °C / Inert atmosphere 2: hydrogenchloride; palladium on carbon; hydrogen / methanol; water / 20 h / 20 °C / 760.05 Torr 3: t-BuBrettPhos; palladium diacetate; caesium carbonate / tetrahydrofuran; water / Inert atmosphere; Heating View Scheme

: 1-(bromomethyl)-3-chloro-2-fluorobenzene

: 50606-31-0
methyl piperazine-1-carboxylate

: 873697-71-3
methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1.25 h / 20 °C / Inert atmosphere 2: t-BuBrettPhos; palladium diacetate; caesium carbonate / tetrahydrofuran; water / Inert atmosphere; Heating View Scheme

: C14H15N3O

: 873697-71-3
methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: hydrogenchloride; palladium on carbon; hydrogen / methanol; water / 20 h / 20 °C / 760.05 Torr 2: t-BuBrettPhos; palladium diacetate; caesium carbonate / tetrahydrofuran; water / Inert atmosphere; Heating View Scheme

: 1309439-44-8
(2-methylpyridin-5-yl)urea

: 1309439-45-9
methyl 4-(3-chloro-2-fluorobenzyl)piperazine-1-carboxylate

: 873697-71-3
methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate

Conditions

Conditions	Yield
With t-BuBrettPhos; palladium diacetate; caesium carbonate In tetrahydrofuran; water Inert atmosphere; Heating;	253 mg

: 1-(bromomethyl)-3-chloro-2-fluorobenzene

: 873697-71-3
methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 6 h / 20 °C / Inert atmosphere 2: tris-(dibenzylideneacetone)dipalladium(0); t-BuBrettPhos; triethylamine / toluene / 16 h / 120 °C / Inert atmosphere 3: toluene / 15 h / 80 °C / Inert atmosphere View Scheme

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Specification

The Omecamtiv mecarbil, also known as CK 1827452, is an organic compound with the formula C₂₀H₂₄FN₅O₃. With the CAS registry number 873697-71-3, its systematic name is methyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}benzyl)piperazine-1-carboxylate. This chemical's classification code is Treatment of Heart Failure; a Cardiac Inotrope. What's more, it is a cardiac specific myosin activator. It is clinically tested for its role in the treatment of left ventricular systolic heart failure.

Physical properties of Omecamtiv mecarbil: (1)ACD/LogP: 1.40; (2)#H bond acceptors: 8; (3)#H bond donors: 2; (4)#Freely Rotating Bonds: 5; (5)Index of Refraction: 1.639; (6)Molar Refractivity: 107.427 cm³; (7)Molar Volume: 298.625 cm³; (8)Surface Tension: 64.952 dyne/cm; (9)Density: 1.344 g/cm³; (10)Flash Point: 230.052 °C; (11)Enthalpy of Vaporization: 71.679 kJ/mol; (12)Boiling Point: 456.78 °C at 760 mmHg; (13)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccc(nc1)C)Nc2c(F)c(ccc2)CN3CCN(C(=O)OC)CC3
(2)InChI: InChI=1/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)
(3)InChIKey: RFUBTTPMWSKEIW-UHFFFAOYAF