8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione

C28H30N6O3 — CID 68686585

About 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione (PubChem CID 68686585) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
• PubChem CID: 68686585
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1cccc(OC)c1)c(=O)n2-c1ccccc1
• InChI: InChI=1S/C28H30N6O3/c1-3-4-16-32-24-25(30-27(32)31-15-9-11-21(29)19-31)34(22-12-6-5-7-13-22)28(36)33(26(24)35)18-20-10-8-14-23(17-20)37-2/h5-8,10,12-14,17,21H,9,11,15-16,18-19,29H2,1-2H3
• InChIKey: ZSLOMHSDFWJIAR-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 100.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?

The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione (CID 68686585) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione.

What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?

The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1cccc(OC)c1)c(=O)n2-c1ccccc1.

What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?

The InChIKey is ZSLOMHSDFWJIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-3-4-16-32-24-25(30-27(32)31-15-9-11-21(29)19-31)34(22-12-6-5-7-13-22)28(36)33(26(24)35)18-20-10-8-14-23(17-20)37-2/h5-8,10,12-14,17,21H,9,11,15-16,18-19,29H2,1-2H3.

What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione has a molecular weight of 498.59 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione is sourced from PubChem (CID 68686585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).