2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

C22H28N6OS — CID 3227869

About 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 3227869) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
• PubChem CID: 3227869
• Molecular Formula: C22H28N6OS
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.20
• IUPAC Name: 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
• SMILES: Cc1nc(N)n2c(SCC(=O)N3C(C)CCCC3C)nnc2c1Cc1ccccc1
• InChI: InChI=1S/C22H28N6OS/c1-14-8-7-9-15(2)27(14)19(29)13-30-22-26-25-20-18(12-17-10-5-4-6-11-17)16(3)24-21(23)28(20)22/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3,(H2,23,24)
• InChIKey: NRXXHCNXCNNABL-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 89.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?

The IUPAC name of 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 3227869) is 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.

What is the SMILES notation for 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?

The canonical SMILES for 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is Cc1nc(N)n2c(SCC(=O)N3C(C)CCCC3C)nnc2c1Cc1ccccc1.

What is the InChIKey of 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?

The InChIKey is NRXXHCNXCNNABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-14-8-7-9-15(2)27(14)19(29)13-30-22-26-25-20-18(12-17-10-5-4-6-11-17)16(3)24-21(23)28(20)22/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3,(H2,23,24).

What are the key properties of 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?

2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 424.57 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3227869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).