N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

C20H16BrFN8O5S — CID 176856673

About N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 176856673) has the molecular formula C20H16BrFN8O5S and a molecular weight of 579.37 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• PubChem CID: 176856673
• Molecular Formula: C20H16BrFN8O5S
• Molecular Weight: 579.37 g/mol
• Exact Mass: 578.01
• IUPAC Name: N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• SMILES: COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1
• InChI: InChI=1S/C20H16BrFN8O5S/c1-35-16-7-11(22)15(30(31)32)8-14(16)27-20-25-9-10(21)19(28-20)26-13-4-3-12-17(24-6-5-23-12)18(13)29-36(2,33)34/h3-9,29H,1-2H3,(H2,25,26,27,28)
• InChIKey: JWQILPSGKSLVPV-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 174.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.37
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The IUPAC name of N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 176856673) is N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1.

What is the InChIKey of N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The InChIKey is JWQILPSGKSLVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN8O5S/c1-35-16-7-11(22)15(30(31)32)8-14(16)27-20-25-9-10(21)19(28-20)26-13-4-3-12-17(24-6-5-23-12)18(13)29-36(2,33)34/h3-9,29H,1-2H3,(H2,25,26,27,28).

What are the key properties of N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 579.37 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-bromo-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 176856673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).