2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine

C20H34FN5O2 — CID 118162402

IUPAC2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine
SMILESCCOC(CNCc1ccc(F)c(N2CC(N3CCN(C)CC3)C2)n1)OCC
InChIInChI=1S/C20H34FN5O2/c1-4-27-19(28-5-2)13-22-12-16-6-7-18(21)20(23-16)26-14-17(15-26)25-10-8-24(3)9-11-25/h6-7,17,19,22H,4-5,8-15H2,1-3H3
InChIKeyUETAQXGOLCRTSI-UHFFFAOYSA-N
MW395.52 g/mol
LogP1.15
Rot. Bonds10

About 2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine

2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine (PubChem CID 118162402) has the molecular formula C20H34FN5O2 and a molecular weight of 395.52 g/mol. Its IUPAC name is 2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound Name2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine
PubChem CID118162402
Molecular FormulaC20H34FN5O2
Molecular Weight395.52 g/mol
Exact Mass395.27
IUPAC Name2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine
SMILESCCOC(CNCc1ccc(F)c(N2CC(N3CCN(C)CC3)C2)n1)OCC
InChIInChI=1S/C20H34FN5O2/c1-4-27-19(28-5-2)13-22-12-16-6-7-18(21)20(23-16)26-14-17(15-26)25-10-8-24(3)9-11-25/h6-7,17,19,22H,4-5,8-15H2,1-3H3
InChIKeyUETAQXGOLCRTSI-UHFFFAOYSA-N
XLogP1.15
TPSA53.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine?
The IUPAC name of 2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine (CID 118162402) is 2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine.
What is the SMILES notation for 2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine?
The canonical SMILES for 2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine is CCOC(CNCc1ccc(F)c(N2CC(N3CCN(C)CC3)C2)n1)OCC.
What is the InChIKey of 2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine?
The InChIKey is UETAQXGOLCRTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN5O2/c1-4-27-19(28-5-2)13-22-12-16-6-7-18(21)20(23-16)26-14-17(15-26)25-10-8-24(3)9-11-25/h6-7,17,19,22H,4-5,8-15H2,1-3H3.
What are the key properties of 2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine?
2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine has a molecular weight of 395.52 g/mol, XLogP of 1.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 118162402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).