5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one

C23H21FN4OS — CID 143777576

About 5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one

5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one (PubChem CID 143777576) has the molecular formula C23H21FN4OS and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one.

Molecular Properties

• Compound Name: 5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
• PubChem CID: 143777576
• Molecular Formula: C23H21FN4OS
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.14
• IUPAC Name: 5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
• SMILES: Cc1cc(C)c(SNC2CC2)cc1Nc1nc2ccc(F)cc2c2c(=O)[nH]ccc12
• InChI: InChI=1S/C23H21FN4OS/c1-12-9-13(2)20(30-28-15-4-5-15)11-19(12)27-22-16-7-8-25-23(29)21(16)17-10-14(24)3-6-18(17)26-22/h3,6-11,15,28H,4-5H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: JHAIVCIIWVGFDT-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 69.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?

The IUPAC name of 5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one (CID 143777576) is 5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one.

What is the SMILES notation for 5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?

The canonical SMILES for 5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one is Cc1cc(C)c(SNC2CC2)cc1Nc1nc2ccc(F)cc2c2c(=O)[nH]ccc12.

What is the InChIKey of 5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?

The InChIKey is JHAIVCIIWVGFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4OS/c1-12-9-13(2)20(30-28-15-4-5-15)11-19(12)27-22-16-7-8-25-23(29)21(16)17-10-14(24)3-6-18(17)26-22/h3,6-11,15,28H,4-5H2,1-2H3,(H,25,29)(H,26,27).

What are the key properties of 5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?

5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one has a molecular weight of 420.51 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one is sourced from PubChem (CID 143777576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).