7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

C34H32N8O4 — CID 123314136

About 7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione (PubChem CID 123314136) has the molecular formula C34H32N8O4 and a molecular weight of 616.68 g/mol. Its IUPAC name is 7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• PubChem CID: 123314136
• Molecular Formula: C34H32N8O4
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.25
• IUPAC Name: 7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• SMILES: CC#CCn1c(N2CCCC(N3C(=O)c4ccc(C)cc4C3=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
• InChI: InChI=1S/C34H32N8O4/c1-5-6-16-40-28-29(38(4)34(46)41(32(28)45)19-27-35-21(3)23-11-7-8-12-26(23)36-27)37-33(40)39-15-9-10-22(18-39)42-30(43)24-14-13-20(2)17-25(24)31(42)44/h7-8,11-14,17,22H,9-10,15-16,18-19H2,1-4H3
• InChIKey: AGWYFWXRPWKTBR-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 128.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The IUPAC name of 7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione (CID 123314136) is 7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

What is the SMILES notation for 7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The canonical SMILES for 7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione is CC#CCn1c(N2CCCC(N3C(=O)c4ccc(C)cc4C3=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.

What is the InChIKey of 7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The InChIKey is AGWYFWXRPWKTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N8O4/c1-5-6-16-40-28-29(38(4)34(46)41(32(28)45)19-27-35-21(3)23-11-7-8-12-26(23)36-27)37-33(40)39-15-9-10-22(18-39)42-30(43)24-14-13-20(2)17-25(24)31(42)44/h7-8,11-14,17,22H,9-10,15-16,18-19H2,1-4H3.

What are the key properties of 7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione has a molecular weight of 616.68 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 123314136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).