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

C30H26N8O3 — CID 139025539

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

7-but-2-ynyl-3-methyl-8-[(4-methylquinazolin-2-yl)methoxy]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione (PubChem CID 139025539) has the molecular formula C30H26N8O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is 7-but-2-ynyl-3-methyl-8-[(4-methylquinazolin-2-yl)methoxy]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-but-2-ynyl-3-methyl-8-[(4-methylquinazolin-2-yl)methoxy]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• PubChem CID: 139025539
• Molecular Formula: C30H26N8O3
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.21
• IUPAC Name: 7-but-2-ynyl-3-methyl-8-[(4-methylquinazolin-2-yl)methoxy]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• SMILES: CC#CCn1c(OCc2nc(C)c3ccccc3n2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
• InChI: InChI=1S/C30H26N8O3/c1-5-6-15-37-26-27(35-29(37)41-17-25-32-19(3)21-12-8-10-14-23(21)34-25)36(4)30(40)38(28(26)39)16-24-31-18(2)20-11-7-9-13-22(20)33-24/h7-14H,15-17H2,1-4H3
• InChIKey: UVUDRGDMTJTTRM-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 122.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
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-but-2-ynyl-3-methyl-8-[(4-methylquinazolin-2-yl)methoxy]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The IUPAC name of 7-but-2-ynyl-3-methyl-8-[(4-methylquinazolin-2-yl)methoxy]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione (CID 139025539) is 7-but-2-ynyl-3-methyl-8-[(4-methylquinazolin-2-yl)methoxy]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

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

The canonical SMILES for 7-but-2-ynyl-3-methyl-8-[(4-methylquinazolin-2-yl)methoxy]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione is CC#CCn1c(OCc2nc(C)c3ccccc3n2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.

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

The InChIKey is UVUDRGDMTJTTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O3/c1-5-6-15-37-26-27(35-29(37)41-17-25-32-19(3)21-12-8-10-14-23(21)34-25)36(4)30(40)38(28(26)39)16-24-31-18(2)20-11-7-9-13-22(20)33-24/h7-14H,15-17H2,1-4H3.

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

7-but-2-ynyl-3-methyl-8-[(4-methylquinazolin-2-yl)methoxy]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione has a molecular weight of 546.59 g/mol, XLogP of 3.05, 6 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-[(4-methylquinazolin-2-yl)methoxy]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 139025539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).