1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine

C18H23FN4 — CID 84753629

IUPAC1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESCN1CCN(c2cc(CNCc3ccccn3)ccc2F)CC1
InChIInChI=1S/C18H23FN4/c1-22-8-10-23(11-9-22)18-12-15(5-6-17(18)19)13-20-14-16-4-2-3-7-21-16/h2-7,12,20H,8-11,13-14H2,1H3
InChIKeyOLEUJYRICKWVTG-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.26
Rot. Bonds5

About 1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine

1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 84753629) has the molecular formula C18H23FN4 and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
PubChem CID84753629
Molecular FormulaC18H23FN4
Molecular Weight314.41 g/mol
Exact Mass314.19
IUPAC Name1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESCN1CCN(c2cc(CNCc3ccccn3)ccc2F)CC1
InChIInChI=1S/C18H23FN4/c1-22-8-10-23(11-9-22)18-12-15(5-6-17(18)19)13-20-14-16-4-2-3-7-21-16/h2-7,12,20H,8-11,13-14H2,1H3
InChIKeyOLEUJYRICKWVTG-UHFFFAOYSA-N
XLogP2.26
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine (CID 84753629) is 1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine is CN1CCN(c2cc(CNCc3ccccn3)ccc2F)CC1.
What is the InChIKey of 1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is OLEUJYRICKWVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4/c1-22-8-10-23(11-9-22)18-12-15(5-6-17(18)19)13-20-14-16-4-2-3-7-21-16/h2-7,12,20H,8-11,13-14H2,1H3.
What are the key properties of 1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine?
1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 314.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 84753629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).