2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide

C₂₂H₁₈FN₅O₂ — CID 71180991

About 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide

2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide (PubChem CID 71180991) has the molecular formula C₂₂H₁₈FN₅O₂ and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide
• PubChem CID: 71180991
• Molecular Formula: C₂₂H₁₈FN₅O₂
• Molecular Weight: 403.42 g/mol
• Exact Mass: 403.14
• IUPAC Name: 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide
• SMILES: CCOc1ccc2nc(-c3cccnc3F)nc(Nc3ccccc3C(N)=O)c2c1
• InChI: InChI=1S/C22H18FN5O2/c1-2-30-13-9-10-18-16(12-13)22(26-17-8-4-3-6-14(17)20(24)29)28-21(27-18)15-7-5-11-25-19(15)23/h3-12H,2H2,1H3,(H2,24,29)(H,26,27,28)
• InChIKey: SZKMHXXSBNQIRW-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 103.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.42
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide?

The IUPAC name of 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide (CID 71180991) is 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide.

What is the SMILES notation for 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide?

The canonical SMILES for 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide is CCOc1ccc2nc(-c3cccnc3F)nc(Nc3ccccc3C(N)=O)c2c1.

What is the InChIKey of 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide?

The InChIKey is SZKMHXXSBNQIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-2-30-13-9-10-18-16(12-13)22(26-17-8-4-3-6-14(17)20(24)29)28-21(27-18)15-7-5-11-25-19(15)23/h3-12H,2H2,1H3,(H2,24,29)(H,26,27,28).

What are the key properties of 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide?

2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide has a molecular weight of 403.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide is sourced from PubChem (CID 71180991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71180991 — identifiers, structure, computed properties (public domain)

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