1-[4-[3-[4-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one

C29H32F2N6O3 — CID 155108613

About 1-[4-[3-[4-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-[4-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155108613) has the molecular formula C29H32F2N6O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is 1-[4-[3-[4-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[4-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 155108613
• Molecular Formula: C29H32F2N6O3
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.25
• IUPAC Name: 1-[4-[3-[4-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(F)c(OC)cc(OC)c2F)cc2cnc(NC)cc23)CC1
• InChI: InChI=1S/C29H32F2N6O3/c1-5-25(38)36-11-9-35(10-12-36)8-6-7-19-17-37-21-14-24(32-2)33-16-18(21)13-20(29(37)34-19)26-27(30)22(39-3)15-23(40-4)28(26)31/h5,13-17H,1,6-12H2,2-4H3,(H,32,33)
• InChIKey: NZLJJMJCSBHTPY-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-[4-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one (CID 155108613) is 1-[4-[3-[4-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[3-[4-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[3-[4-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(F)c(OC)cc(OC)c2F)cc2cnc(NC)cc23)CC1.

What is the InChIKey of 1-[4-[3-[4-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is NZLJJMJCSBHTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O3/c1-5-25(38)36-11-9-35(10-12-36)8-6-7-19-17-37-21-14-24(32-2)33-16-18(21)13-20(29(37)34-19)26-27(30)22(39-3)15-23(40-4)28(26)31/h5,13-17H,1,6-12H2,2-4H3,(H,32,33).

What are the key properties of 1-[4-[3-[4-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[3-[4-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 550.61 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]propyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155108613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).