hexyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

C25H33FN4O5S — CID 24900241

About hexyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

hexyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 24900241) has the molecular formula C25H33FN4O5S and a molecular weight of 520.63 g/mol. Its IUPAC name is hexyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: hexyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
• PubChem CID: 24900241
• Molecular Formula: C25H33FN4O5S
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.22
• IUPAC Name: hexyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
• SMILES: CCCCCCOC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
• InChI: InChI=1S/C25H33FN4O5S/c1-3-4-5-6-15-34-25(31)29-12-9-18(10-13-29)35-24-20-11-14-30(23(20)27-17-28-24)22-8-7-19(16-21(22)26)36(2,32)33/h7-8,16-18H,3-6,9-15H2,1-2H3
• InChIKey: XQIIZPBIOHVOLK-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?

The IUPAC name of hexyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (CID 24900241) is hexyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

What is the SMILES notation for hexyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?

The canonical SMILES for hexyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is CCCCCCOC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1.

What is the InChIKey of hexyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?

The InChIKey is XQIIZPBIOHVOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O5S/c1-3-4-5-6-15-34-25(31)29-12-9-18(10-13-29)35-24-20-11-14-30(23(20)27-17-28-24)22-8-7-19(16-21(22)26)36(2,32)33/h7-8,16-18H,3-6,9-15H2,1-2H3.

What are the key properties of hexyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?

hexyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 24900241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).