Osimertinib

C₂₈H₃₃N₇O₂ — CID 71496458

About Osimertinib

Osimertinib (PubChem CID 71496458) has the molecular formula C₂₈H₃₃N₇O₂ and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: Osimertinib
• PubChem CID: 71496458
• Molecular Formula: C₂₈H₃₃N₇O₂
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.27
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
• InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Osimertinib?

The IUPAC name of Osimertinib (CID 71496458) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for Osimertinib?

The canonical SMILES for Osimertinib is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of Osimertinib?

The InChIKey is DUYJMQONPNNFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32).

What are the key properties of Osimertinib?

Osimertinib has a molecular weight of 499.62 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Osimertinib is sourced from PubChem (CID 71496458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71496458 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5062 — approved-drug record (CC BY-SA 4.0)

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