1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one

C29H33FN6OS — CID 118271362

IUPAC1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2cc(SC)ccc2F)cc2cnc(Nc3ccc(N(C)C4CCN(C)CC4)cn3)cc21
InChIInChI=1S/C29H33FN6OS/c1-5-36-26-16-28(33-27-9-6-21(18-32-27)35(3)20-10-12-34(2)13-11-20)31-17-19(26)14-24(29(36)37)23-15-22(38-4)7-8-25(23)30/h6-9,14-18,20H,5,10-13H2,1-4H3,(H,31,32,33)
InChIKeyBYLUNOAICYMESA-UHFFFAOYSA-N
MW532.69 g/mol
LogP5.61
Rot. Bonds7

About 1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one

1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one (PubChem CID 118271362) has the molecular formula C29H33FN6OS and a molecular weight of 532.69 g/mol. Its IUPAC name is 1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
PubChem CID118271362
Molecular FormulaC29H33FN6OS
Molecular Weight532.69 g/mol
Exact Mass532.24
IUPAC Name1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2cc(SC)ccc2F)cc2cnc(Nc3ccc(N(C)C4CCN(C)CC4)cn3)cc21
InChIInChI=1S/C29H33FN6OS/c1-5-36-26-16-28(33-27-9-6-21(18-32-27)35(3)20-10-12-34(2)13-11-20)31-17-19(26)14-24(29(36)37)23-15-22(38-4)7-8-25(23)30/h6-9,14-18,20H,5,10-13H2,1-4H3,(H,31,32,33)
InChIKeyBYLUNOAICYMESA-UHFFFAOYSA-N
XLogP5.61
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
The IUPAC name of 1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one (CID 118271362) is 1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one.
What is the SMILES notation for 1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
The canonical SMILES for 1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one is CCn1c(=O)c(-c2cc(SC)ccc2F)cc2cnc(Nc3ccc(N(C)C4CCN(C)CC4)cn3)cc21.
What is the InChIKey of 1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
The InChIKey is BYLUNOAICYMESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6OS/c1-5-36-26-16-28(33-27-9-6-21(18-32-27)35(3)20-10-12-34(2)13-11-20)31-17-19(26)14-24(29(36)37)23-15-22(38-4)7-8-25(23)30/h6-9,14-18,20H,5,10-13H2,1-4H3,(H,31,32,33).
What are the key properties of 1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one has a molecular weight of 532.69 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one is sourced from PubChem (CID 118271362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).