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

C28H30F2N6O2 — CID 118400039

IUPAC3-(3,6-difluoro-2-hydroxyphenyl)-1-ethyl-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2c(F)ccc(F)c2O)cc2cnc(Nc3ccc(N(C)C4CCN(C)CC4)cn3)cc21
InChIInChI=1S/C28H30F2N6O2/c1-4-36-23-14-25(33-24-8-5-19(16-32-24)35(3)18-9-11-34(2)12-10-18)31-15-17(23)13-20(28(36)38)26-21(29)6-7-22(30)27(26)37/h5-8,13-16,18,37H,4,9-12H2,1-3H3,(H,31,32,33)
InChIKeyIBTFKVKCHFSBOP-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.74
Rot. Bonds6

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

3-(3,6-difluoro-2-hydroxyphenyl)-1-ethyl-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one (PubChem CID 118400039) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 3-(3,6-difluoro-2-hydroxyphenyl)-1-ethyl-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(3,6-difluoro-2-hydroxyphenyl)-1-ethyl-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
PubChem CID118400039
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name3-(3,6-difluoro-2-hydroxyphenyl)-1-ethyl-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2c(F)ccc(F)c2O)cc2cnc(Nc3ccc(N(C)C4CCN(C)CC4)cn3)cc21
InChIInChI=1S/C28H30F2N6O2/c1-4-36-23-14-25(33-24-8-5-19(16-32-24)35(3)18-9-11-34(2)12-10-18)31-15-17(23)13-20(28(36)38)26-21(29)6-7-22(30)27(26)37/h5-8,13-16,18,37H,4,9-12H2,1-3H3,(H,31,32,33)
InChIKeyIBTFKVKCHFSBOP-UHFFFAOYSA-N
XLogP4.74
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

Sotorasib
CID 137278711
4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 162661879
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146234885
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235452
8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
CID 155727129
1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
CID 162647631
6-(2,6-Dihydroxy-phenyl)-8-methyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44390923
3-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 44528172
4-fluoro-N-[2-[4-[(3-hydroxyphenyl)methyl-methylamino]piperidin-1-yl]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 44528178
4-fluoro-N-[2-[[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 44528180
1-Cyclopentyl-3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
CID 118270915
1-Cyclobutyl-3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
CID 118271296

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-difluoro-2-hydroxyphenyl)-1-ethyl-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
The IUPAC name of 3-(3,6-difluoro-2-hydroxyphenyl)-1-ethyl-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one (CID 118400039) is 3-(3,6-difluoro-2-hydroxyphenyl)-1-ethyl-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(3,6-difluoro-2-hydroxyphenyl)-1-ethyl-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(3,6-difluoro-2-hydroxyphenyl)-1-ethyl-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one is CCn1c(=O)c(-c2c(F)ccc(F)c2O)cc2cnc(Nc3ccc(N(C)C4CCN(C)CC4)cn3)cc21.
What is the InChIKey of 3-(3,6-difluoro-2-hydroxyphenyl)-1-ethyl-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
The InChIKey is IBTFKVKCHFSBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-4-36-23-14-25(33-24-8-5-19(16-32-24)35(3)18-9-11-34(2)12-10-18)31-15-17(23)13-20(28(36)38)26-21(29)6-7-22(30)27(26)37/h5-8,13-16,18,37H,4,9-12H2,1-3H3,(H,31,32,33).
What are the key properties of 3-(3,6-difluoro-2-hydroxyphenyl)-1-ethyl-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
3-(3,6-difluoro-2-hydroxyphenyl)-1-ethyl-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one has a molecular weight of 520.58 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-difluoro-2-hydroxyphenyl)-1-ethyl-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one is sourced from PubChem (CID 118400039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).