7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione

C24H27N9O2 — CID 122189870

About 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione

7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 122189870) has the molecular formula C24H27N9O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione
• PubChem CID: 122189870
• Molecular Formula: C24H27N9O2
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.23
• IUPAC Name: 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione
• SMILES: CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nn(-c3ccccc3)nc1C)c(=O)n2C
• InChI: InChI=1S/C24H27N9O2/c1-4-5-13-31-20-21(26-23(31)30-14-11-25-12-15-30)29(3)24(35)32(22(20)34)16-19-17(2)27-33(28-19)18-9-7-6-8-10-18/h6-10,25H,11-16H2,1-3H3
• InChIKey: ZCFQBRPVMCXOFB-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 107.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	1
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-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione?

The IUPAC name of 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione (CID 122189870) is 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione.

What is the SMILES notation for 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione?

The canonical SMILES for 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nn(-c3ccccc3)nc1C)c(=O)n2C.

What is the InChIKey of 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione?

The InChIKey is ZCFQBRPVMCXOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O2/c1-4-5-13-31-20-21(26-23(31)30-14-11-25-12-15-30)29(3)24(35)32(22(20)34)16-19-17(2)27-33(28-19)18-9-7-6-8-10-18/h6-10,25H,11-16H2,1-3H3.

What are the key properties of 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione?

7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 473.54 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 122189870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).