3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide

C22H24FIN6O2 — CID 89316297

About 3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide

3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide (PubChem CID 89316297) has the molecular formula C22H24FIN6O2 and a molecular weight of 550.38 g/mol. Its IUPAC name is 3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide
• PubChem CID: 89316297
• Molecular Formula: C22H24FIN6O2
• Molecular Weight: 550.38 g/mol
• Exact Mass: 550.10
• IUPAC Name: 3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide
• SMILES: COc1cc2ncnc(Nc3cccc(CI)c3F)c2cc1CN(C)C1(C(N)=O)CNC1
• InChI: InChI=1S/C22H24FIN6O2/c1-30(22(21(25)31)10-26-11-22)9-14-6-15-17(7-18(14)32-2)27-12-28-20(15)29-16-5-3-4-13(8-24)19(16)23/h3-7,12,26H,8-11H2,1-2H3,(H2,25,31)(H,27,28,29)
• InChIKey: LNEKBLNYSKDJIK-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 105.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.38
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide?

The IUPAC name of 3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide (CID 89316297) is 3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide.

What is the SMILES notation for 3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide?

The canonical SMILES for 3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide is COc1cc2ncnc(Nc3cccc(CI)c3F)c2cc1CN(C)C1(C(N)=O)CNC1.

What is the InChIKey of 3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide?

The InChIKey is LNEKBLNYSKDJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FIN6O2/c1-30(22(21(25)31)10-26-11-22)9-14-6-15-17(7-18(14)32-2)27-12-28-20(15)29-16-5-3-4-13(8-24)19(16)23/h3-7,12,26H,8-11H2,1-2H3,(H2,25,31)(H,27,28,29).

What are the key properties of 3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide?

3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide has a molecular weight of 550.38 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-fluoro-3-(iodomethyl)anilino]-7-methoxyquinazolin-6-yl]methyl-methylamino]azetidine-3-carboxamide is sourced from PubChem (CID 89316297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).