BMS 181,101   Click here for help

GtoPdb Ligand ID: 108

Synonyms: BMS 181101 | BMS-181,101 | BMS-181101 | BMS181,101 | BMS181101
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 57.28
Molecular weight 369.2
XLogP 2.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cncnc1N1CCN(CC1)CCCc1c[nH]c2c1cc(F)cc2
Isomeric SMILES COc1cncnc1N1CCN(CC1)CCCc1c[nH]c2c1cc(F)cc2
InChI InChI=1S/C20H24FN5O/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
InChI Key NRLXAYBZNVHRFL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole
Synonyms Click here for help
BMS 181101 | BMS-181,101 | BMS-181101 | BMS181,101 | BMS181101
Database Links Click here for help
CAS Registry No. 141071-67-2 (source: Scifinder)
GtoPdb PubChem SID 135650000
PubChem CID 177836
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