Icotinib

C₂₂H₂₁N₃O₄ — CID 22024915

About Icotinib

Icotinib (PubChem CID 22024915) has the molecular formula C₂₂H₂₁N₃O₄ and a molecular weight of 391.43 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine.

Molecular Properties

• Compound Name: Icotinib
• PubChem CID: 22024915
• Molecular Formula: C₂₂H₂₁N₃O₄
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.15
• IUPAC Name: N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
• SMILES: C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
• InChI: InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)
• InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 74.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Icotinib?

The IUPAC name of Icotinib (CID 22024915) is N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine.

What is the SMILES notation for Icotinib?

The canonical SMILES for Icotinib is C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1.

What is the InChIKey of Icotinib?

The InChIKey is QQLKULDARVNMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25).

What are the key properties of Icotinib?

Icotinib has a molecular weight of 391.43 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Icotinib is sourced from PubChem (CID 22024915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 22024915 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5209 — approved-drug record (CC BY-SA 4.0)

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