7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

C25H27N7O4 — CID 138319972

About 7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione (PubChem CID 138319972) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is 7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• PubChem CID: 138319972
• Molecular Formula: C25H27N7O4
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.21
• IUPAC Name: 7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• SMILES: Cc1nc(Cn2c(=O)c3c(nc(N4CCC[C@H](O)C4)n3CC#CCO)n(C)c2=O)nc2ccccc12
• InChI: InChI=1S/C25H27N7O4/c1-16-18-9-3-4-10-19(18)27-20(26-16)15-32-23(35)21-22(29(2)25(32)36)28-24(31(21)12-5-6-13-33)30-11-7-8-17(34)14-30/h3-4,9-10,17,33-34H,7-8,11-15H2,1-2H3/t17-/m0/s1
• InChIKey: DGVYUAILSQZNGN-KRWDZBQOSA-N
• XLogP: 0.15
• TPSA: 131.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The IUPAC name of 7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione (CID 138319972) is 7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

What is the SMILES notation for 7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The canonical SMILES for 7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione is Cc1nc(Cn2c(=O)c3c(nc(N4CCC[C@H](O)C4)n3CC#CCO)n(C)c2=O)nc2ccccc12.

What is the InChIKey of 7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The InChIKey is DGVYUAILSQZNGN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-16-18-9-3-4-10-19(18)27-20(26-16)15-32-23(35)21-22(29(2)25(32)36)28-24(31(21)12-5-6-13-33)30-11-7-8-17(34)14-30/h3-4,9-10,17,33-34H,7-8,11-15H2,1-2H3/t17-/m0/s1.

What are the key properties of 7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione has a molecular weight of 489.54 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 138319972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).