7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one

C28H33N5O2S — CID 118400029

IUPAC7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one
SMILESCCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2cccc(SC)c2)c(=O)n3CC)nc1
InChIInChI=1S/C28H33N5O2S/c1-5-32(6-2)13-14-35-22-11-12-26(30-19-22)31-27-17-25-21(18-29-27)16-24(28(34)33(25)7-3)20-9-8-10-23(15-20)36-4/h8-12,15-19H,5-7,13-14H2,1-4H3,(H,29,30,31)
InChIKeyOVCGAGGRGYLXIN-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.66
Rot. Bonds11

About 7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one

7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one (PubChem CID 118400029) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is 7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one
PubChem CID118400029
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC Name7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one
SMILESCCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2cccc(SC)c2)c(=O)n3CC)nc1
InChIInChI=1S/C28H33N5O2S/c1-5-32(6-2)13-14-35-22-11-12-26(30-19-22)31-27-17-25-21(18-29-27)16-24(28(34)33(25)7-3)20-9-8-10-23(15-20)36-4/h8-12,15-19H,5-7,13-14H2,1-4H3,(H,29,30,31)
InChIKeyOVCGAGGRGYLXIN-UHFFFAOYSA-N
XLogP5.66
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one?
The IUPAC name of 7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one (CID 118400029) is 7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one.
What is the SMILES notation for 7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one?
The canonical SMILES for 7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one is CCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2cccc(SC)c2)c(=O)n3CC)nc1.
What is the InChIKey of 7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one?
The InChIKey is OVCGAGGRGYLXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-5-32(6-2)13-14-35-22-11-12-26(30-19-22)31-27-17-25-21(18-29-27)16-24(28(34)33(25)7-3)20-9-8-10-23(15-20)36-4/h8-12,15-19H,5-7,13-14H2,1-4H3,(H,29,30,31).
What are the key properties of 7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one?
7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one has a molecular weight of 503.67 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-3-(3-methylsulfanylphenyl)-1,6-naphthyridin-2-one is sourced from PubChem (CID 118400029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).