Olmutinib

C₂₆H₂₆N₆O₂S — CID 54758501

About Olmutinib

Olmutinib (PubChem CID 54758501) has the molecular formula C₂₆H₂₆N₆O₂S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: Olmutinib
• PubChem CID: 54758501
• Molecular Formula: C₂₆H₂₆N₆O₂S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.18
• IUPAC Name: N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
• InChI: InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)
• InChIKey: FDMQDKQUTRLUBU-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Olmutinib?

The IUPAC name of Olmutinib (CID 54758501) is N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for Olmutinib?

The canonical SMILES for Olmutinib is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1.

What is the InChIKey of Olmutinib?

The InChIKey is FDMQDKQUTRLUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30).

What are the key properties of Olmutinib?

Olmutinib has a molecular weight of 486.60 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Olmutinib is sourced from PubChem (CID 54758501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54758501 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5210 — approved-drug record (CC BY-SA 4.0)

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