Dacomitinib

C₂₄H₂₅ClFN₅O₂ — CID 11511120

About Dacomitinib

Dacomitinib (PubChem CID 11511120) has the molecular formula C₂₄H₂₅ClFN₅O₂ and a molecular weight of 469.95 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

• Compound Name: Dacomitinib
• PubChem CID: 11511120
• Molecular Formula: C₂₄H₂₅ClFN₅O₂
• Molecular Weight: 469.95 g/mol
• Exact Mass: 469.17
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
• InChI: InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
• InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
• XLogP: 5.16
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.95
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Dacomitinib?

The IUPAC name of Dacomitinib (CID 11511120) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

What is the SMILES notation for Dacomitinib?

The canonical SMILES for Dacomitinib is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1.

What is the InChIKey of Dacomitinib?

The InChIKey is LVXJQMNHJWSHET-AATRIKPKSA-N. The full InChI is InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+.

What are the key properties of Dacomitinib?

Dacomitinib has a molecular weight of 469.95 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Dacomitinib is sourced from PubChem (CID 11511120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11511120 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5297 — approved-drug record (CC BY-SA 4.0)

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