Ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate

C₂₁H₂₆F₂IN₅O₂S — CID 144524146

About Ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate

Ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate (PubChem CID 144524146) has the molecular formula C₂₁H₂₆F₂IN₅O₂S and a molecular weight of 577.44 g/mol. Its IUPAC name is ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: Ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
• PubChem CID: 144524146
• Molecular Formula: C₂₁H₂₆F₂IN₅O₂S
• Molecular Weight: 577.44 g/mol
• Exact Mass: 577.08
• IUPAC Name: ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
• SMILES: CC.COC(=O)CC(Nc1nc(-c2cn(SI)c3ncc(F)cc23)ncc1F)C(C)(C)C
• InChI: InChI=1S/C19H20F2IN5O2S.C2H6/c1-19(2,3)14(6-15(28)29-4)25-17-13(21)8-23-16(26-17)12-9-27(30-22)18-11(12)5-10(20)7-24-18;1-2/h5,7-9,14H,6H2,1-4H3,(H,23,25,26);1-2H3
• InChIKey: PNMAQCRWGQLIAW-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.44
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

The IUPAC name of Ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate (CID 144524146) is ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate.

What is the SMILES notation for Ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

The canonical SMILES for Ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate is CC.COC(=O)CC(Nc1nc(-c2cn(SI)c3ncc(F)cc23)ncc1F)C(C)(C)C.

What is the InChIKey of Ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

The InChIKey is PNMAQCRWGQLIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2IN5O2S.C2H6/c1-19(2,3)14(6-15(28)29-4)25-17-13(21)8-23-16(26-17)12-9-27(30-22)18-11(12)5-10(20)7-24-18;1-2/h5,7-9,14H,6H2,1-4H3,(H,23,25,26);1-2H3.

What are the key properties of Ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

Ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate has a molecular weight of 577.44 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate is sourced from PubChem (CID 144524146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144524146 — identifiers, structure, computed properties (public domain)

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