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

C29H32F2N6O — CID 118400049

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

3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one (PubChem CID 118400049) has the molecular formula C29H32F2N6O and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one.

Molecular Properties

• Compound Name: 3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one
• PubChem CID: 118400049
• Molecular Formula: C29H32F2N6O
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.26
• IUPAC Name: 3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one
• SMILES: CC(C)n1c(=O)c(-c2c(F)cccc2F)cc2cnc(Nc3ccc(N(C)C4CCN(C)CC4)cn3)cc21
• InChI: InChI=1S/C29H32F2N6O/c1-18(2)37-25-15-27(32-16-19(25)14-22(29(37)38)28-23(30)6-5-7-24(28)31)34-26-9-8-21(17-33-26)36(4)20-10-12-35(3)13-11-20/h5-9,14-18,20H,10-13H2,1-4H3,(H,32,33,34)
• InChIKey: NSIXXVSJECOXMX-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one?

The IUPAC name of 3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one (CID 118400049) is 3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one.

What is the SMILES notation for 3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one?

The canonical SMILES for 3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one is CC(C)n1c(=O)c(-c2c(F)cccc2F)cc2cnc(Nc3ccc(N(C)C4CCN(C)CC4)cn3)cc21.

What is the InChIKey of 3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one?

The InChIKey is NSIXXVSJECOXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O/c1-18(2)37-25-15-27(32-16-19(25)14-22(29(37)38)28-23(30)6-5-7-24(28)31)34-26-9-8-21(17-33-26)36(4)20-10-12-35(3)13-11-20/h5-9,14-18,20H,10-13H2,1-4H3,(H,32,33,34).

What are the key properties of 3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one?

3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one has a molecular weight of 518.61 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1-propan-2-yl-1,6-naphthyridin-2-one is sourced from PubChem (CID 118400049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).