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

C28H31FN6O2 — CID 118271392

IUPAC1-ethyl-3-(2-fluoro-6-hydroxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2c(O)cccc2F)cc2cnc(Nc3ccc(N(C)C4CCN(C)CC4)cn3)cc21
InChIInChI=1S/C28H31FN6O2/c1-4-35-23-15-26(30-16-18(23)14-21(28(35)37)27-22(29)6-5-7-24(27)36)32-25-9-8-20(17-31-25)34(3)19-10-12-33(2)13-11-19/h5-9,14-17,19,36H,4,10-13H2,1-3H3,(H,30,31,32)
InChIKeyNIWUMSYJGMVRKR-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.60
Rot. Bonds6

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

1-ethyl-3-(2-fluoro-6-hydroxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one (PubChem CID 118271392) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 1-ethyl-3-(2-fluoro-6-hydroxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-(2-fluoro-6-hydroxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
PubChem CID118271392
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Name1-ethyl-3-(2-fluoro-6-hydroxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2c(O)cccc2F)cc2cnc(Nc3ccc(N(C)C4CCN(C)CC4)cn3)cc21
InChIInChI=1S/C28H31FN6O2/c1-4-35-23-15-26(30-16-18(23)14-21(28(35)37)27-22(29)6-5-7-24(27)36)32-25-9-8-20(17-31-25)34(3)19-10-12-33(2)13-11-19/h5-9,14-17,19,36H,4,10-13H2,1-3H3,(H,30,31,32)
InChIKeyNIWUMSYJGMVRKR-UHFFFAOYSA-N
XLogP4.60
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-fluoro-6-hydroxyphenyl)-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-6-hydroxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one (CID 118271392) is 1-ethyl-3-(2-fluoro-6-hydroxyphenyl)-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-6-hydroxyphenyl)-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-6-hydroxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one is CCn1c(=O)c(-c2c(O)cccc2F)cc2cnc(Nc3ccc(N(C)C4CCN(C)CC4)cn3)cc21.
What is the InChIKey of 1-ethyl-3-(2-fluoro-6-hydroxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
The InChIKey is NIWUMSYJGMVRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-4-35-23-15-26(30-16-18(23)14-21(28(35)37)27-22(29)6-5-7-24(27)36)32-25-9-8-20(17-31-25)34(3)19-10-12-33(2)13-11-19/h5-9,14-17,19,36H,4,10-13H2,1-3H3,(H,30,31,32).
What are the key properties of 1-ethyl-3-(2-fluoro-6-hydroxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
1-ethyl-3-(2-fluoro-6-hydroxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one has a molecular weight of 502.59 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-fluoro-6-hydroxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one is sourced from PubChem (CID 118271392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).