BMS 181101

CAT: 0931-T30489-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T30489-02Size:50 mg

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CAS Number

146479-45-0

Target

Others

Related Pathways

Others

Bioactivity

BMS-181101 is a novel antidepressant that has pharmacological characteristics as a serotonin reuptake inhibitor and a serotonin 5-HT receptor agonist.

Smiles

FC1=CC2=C(NC=C2CCCN3CCN(CC3)C4=C(OC)C=NC=N4)C=C1.Cl.Cl

Molecular Formula

C20H26Cl2FN5O

Molecular Weight

442.36

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Bms 181101

structure given in first source

CAS Number	146479-45-0
PubChem CID	177835
IUPAC Name	5-fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;dihydrochloride
Molecular Formula	C20H26Cl2FN5O
Molecular Weight	442.4
Topological Polar Surface Area	57.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	29
Formal Charge	0
Complexity	462

SMILES

COC1=CN=CN=C1N2CCN(CC2)CCCC3=CNC4=C3C=C(C=C4)F.Cl.Cl

InChI

InChI=1S/C20H24FN5O.2ClH/c1-27-19-13-22-14-24-20(19)26-9-7-25(8-10-26)6-2-3-15-12-23-18-5-4-16(21)11-17(15)18;;/h4-5,11-14,23H,2-3,6-10H2,1H3;2*1H

InChIKey

FSZXJSRMZRCZOD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 146479-45-0

CID: 177835

Formula: C20H26Cl2FN5O

MW: 442.4

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	442.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	441.1498440
Monoisotopic Mass	441.1498440
Topological Polar Surface Area	57.3 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	462
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
MBS5780122	BMS 181101
HY-105197A	BMS-181101 (hydrochloride)

BMS 181101

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