Momelotinib

C₂₃H₂₂N₆O₂ — CID 25062766

About Momelotinib

Momelotinib (PubChem CID 25062766) has the molecular formula C₂₃H₂₂N₆O₂ and a molecular weight of 414.47 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: Momelotinib
• PubChem CID: 25062766
• Molecular Formula: C₂₃H₂₂N₆O₂
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.18
• IUPAC Name: N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
• SMILES: N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
• InChI: InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
• InChIKey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Momelotinib?

The IUPAC name of Momelotinib (CID 25062766) is N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.

What is the SMILES notation for Momelotinib?

The canonical SMILES for Momelotinib is N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.

What is the InChIKey of Momelotinib?

The InChIKey is ZVHNDZWQTBEVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28).

What are the key properties of Momelotinib?

Momelotinib has a molecular weight of 414.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Momelotinib is sourced from PubChem (CID 25062766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25062766 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5745 — approved-drug record (CC BY-SA 4.0)

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