7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one

C17H20N8OS2 — CID 23070752

About 7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one

7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one (PubChem CID 23070752) has the molecular formula C17H20N8OS2 and a molecular weight of 416.54 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one.

Molecular Properties

• Compound Name: 7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one
• PubChem CID: 23070752
• Molecular Formula: C17H20N8OS2
• Molecular Weight: 416.54 g/mol
• Exact Mass: 416.12
• IUPAC Name: 7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Sc3nnc(C)s3)n(C)c(=O)c21
• InChI: InChI=1S/C17H20N8OS2/c1-4-5-8-25-12-13(19-15(25)24-9-6-18-7-10-24)20-16(23(3)14(12)26)28-17-22-21-11(2)27-17/h18H,6-10H2,1-3H3
• InChIKey: ZAYGJBANRUAMDP-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.54
LogP ≤ 5	0.87
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-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one?

The IUPAC name of 7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one (CID 23070752) is 7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one.

What is the SMILES notation for 7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one?

The canonical SMILES for 7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one is CC#CCn1c(N2CCNCC2)nc2nc(Sc3nnc(C)s3)n(C)c(=O)c21.

What is the InChIKey of 7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one?

The InChIKey is ZAYGJBANRUAMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8OS2/c1-4-5-8-25-12-13(19-15(25)24-9-6-18-7-10-24)20-16(23(3)14(12)26)28-17-22-21-11(2)27-17/h18H,6-10H2,1-3H3.

What are the key properties of 7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one?

7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one has a molecular weight of 416.54 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one is sourced from PubChem (CID 23070752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).