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

C26H32N8O2 — CID 167231961

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

8-[(3-amino-3-methylbutyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione (PubChem CID 167231961) has the molecular formula C26H32N8O2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 8-[(3-amino-3-methylbutyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(3-amino-3-methylbutyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• PubChem CID: 167231961
• Molecular Formula: C26H32N8O2
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.26
• IUPAC Name: 8-[(3-amino-3-methylbutyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• SMILES: CC#CCn1c(N(C)CCC(C)(C)N)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
• InChI: InChI=1S/C26H32N8O2/c1-7-8-14-33-21-22(30-24(33)31(5)15-13-26(3,4)27)32(6)25(36)34(23(21)35)16-20-28-17(2)18-11-9-10-12-19(18)29-20/h9-12H,13-16,27H2,1-6H3
• InChIKey: IWDGLZXQLBFOHL-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 116.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
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 8-[(3-amino-3-methylbutyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The IUPAC name of 8-[(3-amino-3-methylbutyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione (CID 167231961) is 8-[(3-amino-3-methylbutyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

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

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

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

The InChIKey is IWDGLZXQLBFOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2/c1-7-8-14-33-21-22(30-24(33)31(5)15-13-26(3,4)27)32(6)25(36)34(23(21)35)16-20-28-17(2)18-11-9-10-12-19(18)29-20/h9-12H,13-16,27H2,1-6H3.

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

8-[(3-amino-3-methylbutyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione has a molecular weight of 488.60 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-amino-3-methylbutyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 167231961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).