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Pimavanserin
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Name

Pimavanserin

 EINECS 1806241-263-5
CAS No. 706779-91-1 Density 1.15 g/cm3
PSA 44.81000 LogP 4.99530
Solubility N/A Melting Point 100-103 oC
Formula C25H34FN3O2 Boiling Point 604.222 °C at 760 mmHg
Molecular Weight 427.562 Flash Point 319.222 °C
Transport Information N/A Appearance Pale Yellow to Pale Orange Solid
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 706779-91-1 (Pimavanserin) Hazard Symbols IrritantXi
Synonyms

N-(4-Fluorobenzyl)-N-(1-methylpiperidin-4-yl)-N'-[[4-(2-methylpropyloxy)phenyl]methyl]carbamide;1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea;

Article Data 39

Pimavanserin Synthetic route

1-[4-(2-methylpropyloxy)phenyl]methanamino acetate

C18H24FN4O(1+)*I(1-)

706779-91-1

N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions
ConditionsYield
In toluene at 50℃; for 15h;100%
359878-47-0

N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine

4734-09-2

1-[4-(2-methylpropyloxy)phenyl]methanamine

530-62-1

1,1'-carbonyldiimidazole

706779-91-1

N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions
ConditionsYield
Stage #1: 1-[4-(2-methylpropyloxy)phenyl]methanamine; 1,1'-carbonyldiimidazole In toluene at 20℃; for 1h;
Stage #2: N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine In toluene at 50℃; for 15h;		96%
Stage #1: 1-[4-(2-methylpropyloxy)phenyl]methanamine; 1,1'-carbonyldiimidazole In dichloromethane at 0 - 5℃; for 0.5h;
Stage #2: N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine In dichloromethane at 18 - 22℃; for 12h; Temperature;		85%

N-(4-(2-methylpropyloxy)phenylmethyl)imidazol-1-ylcarboxamide

N-(4-fluorobenzyl)-1-methylpiperidine-4-amine dihydrochloride

706779-91-1

N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions
ConditionsYield
With potassium carbonate at 65 - 70℃; for 18h;95.6%
359878-47-0

N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine

74124-79-1

di(succinimido) carbonate

4734-09-2

1-[4-(2-methylpropyloxy)phenyl]methanamine

706779-91-1

N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions
ConditionsYield
Stage #1: N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine; di(succinimido) carbonate With 4-methyl-morpholine In dichloromethane at -5 - 25℃; for 5h;
Stage #2: 1-[4-(2-methylpropyloxy)phenyl]methanamine In dichloromethane at 25℃; for 10h; Solvent; Temperature; Time;		95%

1-(4-fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)thiourea

706779-91-1

N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions
ConditionsYield
With silver carbonate In acetonitrile at 20℃; for 24h; Reagent/catalyst; Green chemistry;94.2%
359878-47-0

N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine

N-(4-isobutoxybenzyl)carbamic acid phenyl ester

706779-91-1

N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions
ConditionsYield
With potassium carbonate In toluene at 90℃; for 24h; Reagent/catalyst; Temperature;92%
With triethylamine In ethanol for 6h; Reflux;91%
With triethylamine In ethanol for 12h; Reflux; Green chemistry;84.5%

1-(4-fluorobenzyl)-1-(1-methylpiperidin-4-yl)urea

18962-07-7

4-isobutoxybenzaldehyde

706779-91-1

N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions
ConditionsYield
Stage #1: 1-(4-fluorobenzyl)-1-(1-methylpiperidin-4-yl)urea; 4-isobutoxybenzaldehyde With titanium(IV) isopropylate In tetrahydrofuran at 20℃; for 10h;
Stage #2: With sodium tetrahydroborate at -5 - 0℃; for 6h;		92%
With 1,1,3,3-Tetramethyldisiloxane; trifluoroacetic acid In toluene for 24h; Reagent/catalyst; Solvent; Time; Inert atmosphere;82%

4-isobutoxybenzylamine acetate

N-(4-fluorobenzyl)-1-methylpiperidin-4-amine oxalate

530-62-1

1,1'-carbonyldiimidazole

706779-91-1

N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions
ConditionsYield
Stage #1: 4-isobutoxybenzylamine acetate; 1,1'-carbonyldiimidazole With N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 5℃; for 0.5h;
Stage #2: N-(4-fluorobenzyl)-1-methylpiperidin-4-amine oxalate With N-ethyl-N,N-diisopropylamine In dichloromethane at 15 - 25℃; for 10h;		90.4%
359878-47-0

N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine

4-isobutoxybenzylamine acetate

530-62-1

1,1'-carbonyldiimidazole

706779-91-1

N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions
ConditionsYield
Stage #1: 4-isobutoxybenzylamine acetate; 1,1'-carbonyldiimidazole With triethylamine In dichloromethane at 0 - 5℃; for 0.5h;
Stage #2: N- [(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine In dichloromethane at 15 - 25℃; for 8h;		90.3%
4734-09-2

1-[4-(2-methylpropyloxy)phenyl]methanamine

phenyl (4-fluorobenzyl)(1-methylpiperidin-4-yl)carbamate

706779-91-1

N-(1-methylpiperidin-4-yl)-N-(4-fluorophenylmethyl)-N′-(4-(2-methylpropyloxyl)phenylmethyl)carbamide

Conditions
ConditionsYield
With N,N'-bis(4-isobutoxybenzyl)urea; potassium carbonate In toluene at 65 - 80℃; for 5h; Reagent/catalyst; Temperature;90%
With triethylamine In acetonitrile at 50 - 60℃; for 12h;75%

Pimavanserin History

As of April 2009, pimavanserin is in Phase III clinical trials for the treatment of Parkinson's disease psychosis, and is in Phase II trials for adjunctive treatment of schizophrenia alongside an antipsychotic medication.

Pimavanserin Specification

The Pimavanserin, with the CAS registry number 706779-91-1, is also known as N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl)carbamide. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C25H34FN3O2 and molecular weight is 427.55. What's more, both its IUPAC name and systematic name are the same which is called 1-[(4-Fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea. Pimavanserin is a drug developed by Acadia Pharmaceuticals which acts as an inverse agonist on the serotonin receptor subtype 5-HT2A, with 10x selectivity over 5-HT2C, and no significant affinity or activity at 5-HT2B or dopamine receptors. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Pimavanserin are: (1)ACD/LogP: 4.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 44; (7)ACD/KOC (pH 5.5): 9 ; (8)ACD/KOC (pH 7.4): 173; (9)#H bond acceptors: 5 ; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 44.81 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 122.952 cm3; (15)Molar Volume: 371.779 cm3; (16)Surface Tension: 47.65 dyne/cm; (17)Density: 1.15 g/cm3; (18)Flash Point: 319.222 °C; (19)Enthalpy of Vaporization: 89.857 kJ/mol; (20)Boiling Point: 604.222 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1ccc(cc1)CN(C(=O)NCc2ccc(OCC(C)C)cc2)C3CCN(C)CC3
(2) InChI: InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
(3) InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N

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