(1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine

C19H26FN5 — CID 97231063

IUPAC(1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine
SMILESCCN1CCN(c2cc(CN[C@@H](C)c3cncc(F)c3)ccn2)CC1
InChIInChI=1S/C19H26FN5/c1-3-24-6-8-25(9-7-24)19-10-16(4-5-22-19)12-23-15(2)17-11-18(20)14-21-13-17/h4-5,10-11,13-15,23H,3,6-9,12H2,1-2H3/t15-/m0/s1
InChIKeyKMGAUBOUCNMXAE-HNNXBMFYSA-N
MW343.45 g/mol
LogP2.61
Rot. Bonds6

About (1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine

(1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine (PubChem CID 97231063) has the molecular formula C19H26FN5 and a molecular weight of 343.45 g/mol. Its IUPAC name is (1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine
PubChem CID97231063
Molecular FormulaC19H26FN5
Molecular Weight343.45 g/mol
Exact Mass343.22
IUPAC Name(1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine
SMILESCCN1CCN(c2cc(CN[C@@H](C)c3cncc(F)c3)ccn2)CC1
InChIInChI=1S/C19H26FN5/c1-3-24-6-8-25(9-7-24)19-10-16(4-5-22-19)12-23-15(2)17-11-18(20)14-21-13-17/h4-5,10-11,13-15,23H,3,6-9,12H2,1-2H3/t15-/m0/s1
InChIKeyKMGAUBOUCNMXAE-HNNXBMFYSA-N
XLogP2.61
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine?
The IUPAC name of (1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine (CID 97231063) is (1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine.
What is the SMILES notation for (1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine?
The canonical SMILES for (1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine is CCN1CCN(c2cc(CN[C@@H](C)c3cncc(F)c3)ccn2)CC1.
What is the InChIKey of (1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine?
The InChIKey is KMGAUBOUCNMXAE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26FN5/c1-3-24-6-8-25(9-7-24)19-10-16(4-5-22-19)12-23-15(2)17-11-18(20)14-21-13-17/h4-5,10-11,13-15,23H,3,6-9,12H2,1-2H3/t15-/m0/s1.
What are the key properties of (1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine?
(1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine has a molecular weight of 343.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine is sourced from PubChem (CID 97231063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).