ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate

C29H33FN6O4 — CID 143196989

About ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate

ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate (PubChem CID 143196989) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate
• PubChem CID: 143196989
• Molecular Formula: C29H33FN6O4
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.25
• IUPAC Name: ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate
• SMILES: CC#CCN1c2c(n(CC(=O)OCC)c(=O)n(Cc3ccc(F)c4ccccc34)c2=O)NC1N1CCCC(N)C1
• InChI: InChI=1S/C29H33FN6O4/c1-3-5-15-34-25-26(32-28(34)33-14-8-9-20(31)17-33)35(18-24(37)40-4-2)29(39)36(27(25)38)16-19-12-13-23(30)22-11-7-6-10-21(19)22/h6-7,10-13,20,28,32H,4,8-9,14-18,31H2,1-2H3
• InChIKey: QNKNPRQQJPNKRP-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 114.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate?

The IUPAC name of ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate (CID 143196989) is ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate?

The canonical SMILES for ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate is CC#CCN1c2c(n(CC(=O)OCC)c(=O)n(Cc3ccc(F)c4ccccc34)c2=O)NC1N1CCCC(N)C1.

What is the InChIKey of ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate?

The InChIKey is QNKNPRQQJPNKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-3-5-15-34-25-26(32-28(34)33-14-8-9-20(31)17-33)35(18-24(37)40-4-2)29(39)36(27(25)38)16-19-12-13-23(30)22-11-7-6-10-21(19)22/h6-7,10-13,20,28,32H,4,8-9,14-18,31H2,1-2H3.

What are the key properties of ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate?

ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate has a molecular weight of 548.62 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate is sourced from PubChem (CID 143196989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).