6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C28H28N8S — CID 50741232

About 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 50741232) has the molecular formula C28H28N8S and a molecular weight of 508.66 g/mol. Its IUPAC name is 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 50741232
• Molecular Formula: C28H28N8S
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.22
• IUPAC Name: 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: Cc1c(-c2ccnc(N3CCN(Cc4ccccc4)CC3)n2)cnc2nc(SCc3ccccc3)nn12
• InChI: InChI=1S/C28H28N8S/c1-21-24(18-30-27-32-28(33-36(21)27)37-20-23-10-6-3-7-11-23)25-12-13-29-26(31-25)35-16-14-34(15-17-35)19-22-8-4-2-5-9-22/h2-13,18H,14-17,19-20H2,1H3
• InChIKey: ITXHTTIUJCZGHS-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 75.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 50741232) is 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1c(-c2ccnc(N3CCN(Cc4ccccc4)CC3)n2)cnc2nc(SCc3ccccc3)nn12.

What is the InChIKey of 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is ITXHTTIUJCZGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8S/c1-21-24(18-30-27-32-28(33-36(21)27)37-20-23-10-6-3-7-11-23)25-12-13-29-26(31-25)35-16-14-34(15-17-35)19-22-8-4-2-5-9-22/h2-13,18H,14-17,19-20H2,1H3.

What are the key properties of 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?

6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 508.66 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 50741232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).