Avutometinib

C₂₁H₁₈FN₅O₅S — CID 16719221

About Avutometinib

Avutometinib (PubChem CID 16719221) has the molecular formula C₂₁H₁₈FN₅O₅S and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one.

Molecular Properties

• Compound Name: Avutometinib
• PubChem CID: 16719221
• Molecular Formula: C₂₁H₁₈FN₅O₅S
• Molecular Weight: 471.47 g/mol
• Exact Mass: 471.10
• IUPAC Name: 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
• SMILES: CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
• InChI: InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
• InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 136.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.47
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Avutometinib?

The IUPAC name of Avutometinib (CID 16719221) is 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one.

What is the SMILES notation for Avutometinib?

The canonical SMILES for Avutometinib is CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F.

What is the InChIKey of Avutometinib?

The InChIKey is LMMJFBMMJUMSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27).

What are the key properties of Avutometinib?

Avutometinib has a molecular weight of 471.47 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Avutometinib is sourced from PubChem (CID 16719221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16719221 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5770 — approved-drug record (CC BY-SA 4.0)

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