hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate

C28H36FN7O4 — CID 175497402

About hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate

hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate (PubChem CID 175497402) has the molecular formula C28H36FN7O4 and a molecular weight of 553.64 g/mol. Its IUPAC name is hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate.

Molecular Properties

• Compound Name: hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate
• PubChem CID: 175497402
• Molecular Formula: C28H36FN7O4
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.28
• IUPAC Name: hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(F)ccc1C(=O)OCCCCCC)c(=O)n2C
• InChI: InChI=1S/C28H36FN7O4/c1-4-6-8-9-16-40-26(38)20-12-13-22(29)31-21(20)18-36-25(37)23-24(33(3)28(36)39)32-27(35(23)15-7-5-2)34-14-10-11-19(30)17-34/h12-13,19H,4,6,8-11,14-18,30H2,1-3H3
• InChIKey: MISJLZWLYMQMTN-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 130.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate?

The IUPAC name of hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate (CID 175497402) is hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate.

What is the SMILES notation for hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate?

The canonical SMILES for hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(F)ccc1C(=O)OCCCCCC)c(=O)n2C.

What is the InChIKey of hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate?

The InChIKey is MISJLZWLYMQMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O4/c1-4-6-8-9-16-40-26(38)20-12-13-22(29)31-21(20)18-36-25(37)23-24(33(3)28(36)39)32-27(35(23)15-7-5-2)34-14-10-11-19(30)17-34/h12-13,19H,4,6,8-11,14-18,30H2,1-3H3.

What are the key properties of hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate?

hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate has a molecular weight of 553.64 g/mol, XLogP of 2.17, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate is sourced from PubChem (CID 175497402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).