8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one

C27H30FN7O2 — CID 50924736

IUPAC8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
SMILESCCN1CCN(CCc2ccc(Nc3nc(-c4cncc(OC)n4)cc4c(F)c[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C27H30FN7O2/c1-3-34-10-12-35(13-11-34)9-8-18-4-6-19(7-5-18)31-26-25-20(21(28)15-30-27(25)36)14-22(33-26)23-16-29-17-24(32-23)37-2/h4-7,14-17H,3,8-13H2,1-2H3,(H,30,36)(H,31,33)
InChIKeyURCKPNKFRQRDOM-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.45
Rot. Bonds8

About 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one

8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one (PubChem CID 50924736) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
PubChem CID50924736
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
SMILESCCN1CCN(CCc2ccc(Nc3nc(-c4cncc(OC)n4)cc4c(F)c[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C27H30FN7O2/c1-3-34-10-12-35(13-11-34)9-8-18-4-6-19(7-5-18)31-26-25-20(21(28)15-30-27(25)36)14-22(33-26)23-16-29-17-24(32-23)37-2/h4-7,14-17H,3,8-13H2,1-2H3,(H,30,36)(H,31,33)
InChIKeyURCKPNKFRQRDOM-UHFFFAOYSA-N
XLogP3.45
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?
The IUPAC name of 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one (CID 50924736) is 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one is CCN1CCN(CCc2ccc(Nc3nc(-c4cncc(OC)n4)cc4c(F)c[nH]c(=O)c34)cc2)CC1.
What is the InChIKey of 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?
The InChIKey is URCKPNKFRQRDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-3-34-10-12-35(13-11-34)9-8-18-4-6-19(7-5-18)31-26-25-20(21(28)15-30-27(25)36)14-22(33-26)23-16-29-17-24(32-23)37-2/h4-7,14-17H,3,8-13H2,1-2H3,(H,30,36)(H,31,33).
What are the key properties of 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?
8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one has a molecular weight of 503.58 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-4-fluoro-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 50924736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).