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

C27H31N7O2 — CID 58094426

IUPAC8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
SMILESCCN1CCN(CCc2ccc(Nc3nc(-c4cncc(OC)n4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C27H31N7O2/c1-3-33-12-14-34(15-13-33)11-9-19-4-6-21(7-5-19)30-26-25-20(8-10-29-27(25)35)16-22(32-26)23-17-28-18-24(31-23)36-2/h4-8,10,16-18H,3,9,11-15H2,1-2H3,(H,29,35)(H,30,32)
InChIKeyJRDKAIPAWULAOW-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.31
Rot. Bonds8

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

8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one (PubChem CID 58094426) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
PubChem CID58094426
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one
SMILESCCN1CCN(CCc2ccc(Nc3nc(-c4cncc(OC)n4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C27H31N7O2/c1-3-33-12-14-34(15-13-33)11-9-19-4-6-21(7-5-19)30-26-25-20(8-10-29-27(25)35)16-22(32-26)23-17-28-18-24(31-23)36-2/h4-8,10,16-18H,3,9,11-15H2,1-2H3,(H,29,35)(H,30,32)
InChIKeyJRDKAIPAWULAOW-UHFFFAOYSA-N
XLogP3.31
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.31
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]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?
The IUPAC name of 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one (CID 58094426) is 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-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]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one is CCN1CCN(CCc2ccc(Nc3nc(-c4cncc(OC)n4)cc4cc[nH]c(=O)c34)cc2)CC1.
What is the InChIKey of 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?
The InChIKey is JRDKAIPAWULAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-3-33-12-14-34(15-13-33)11-9-19-4-6-21(7-5-19)30-26-25-20(8-10-29-27(25)35)16-22(32-26)23-17-28-18-24(31-23)36-2/h4-8,10,16-18H,3,9,11-15H2,1-2H3,(H,29,35)(H,30,32).
What are the key properties of 8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one?
8-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one has a molecular weight of 485.59 g/mol, XLogP of 3.31, 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]-6-(6-methoxypyrazin-2-yl)-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58094426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).