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

C29H30F2N6O — CID 118272054

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

1-cyclopropyl-3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one (PubChem CID 118272054) has the molecular formula C29H30F2N6O and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
• PubChem CID: 118272054
• Molecular Formula: C29H30F2N6O
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.24
• IUPAC Name: 1-cyclopropyl-3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
• SMILES: CN1CCC(N(C)c2ccc(Nc3cc4c(cn3)cc(-c3c(F)cccc3F)c(=O)n4C3CC3)nc2)CC1
• InChI: InChI=1S/C29H30F2N6O/c1-35-12-10-19(11-13-35)36(2)21-8-9-26(33-17-21)34-27-15-25-18(16-32-27)14-22(29(38)37(25)20-6-7-20)28-23(30)4-3-5-24(28)31/h3-5,8-9,14-17,19-20H,6-7,10-13H2,1-2H3,(H,32,33,34)
• InChIKey: GNVBSBILNUTEIW-UHFFFAOYSA-N
• XLogP: 5.35
• 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	516.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one (CID 118272054) is 1-cyclopropyl-3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one.

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

The canonical SMILES for 1-cyclopropyl-3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one is CN1CCC(N(C)c2ccc(Nc3cc4c(cn3)cc(-c3c(F)cccc3F)c(=O)n4C3CC3)nc2)CC1.

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

The InChIKey is GNVBSBILNUTEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O/c1-35-12-10-19(11-13-35)36(2)21-8-9-26(33-17-21)34-27-15-25-18(16-32-27)14-22(29(38)37(25)20-6-7-20)28-23(30)4-3-5-24(28)31/h3-5,8-9,14-17,19-20H,6-7,10-13H2,1-2H3,(H,32,33,34).

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

1-cyclopropyl-3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one has a molecular weight of 516.60 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-(2,6-difluorophenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one is sourced from PubChem (CID 118272054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).