2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide

C22H25N7O3 — CID 16854951

About 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide

2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide (PubChem CID 16854951) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide
• PubChem CID: 16854951
• Molecular Formula: C22H25N7O3
• Molecular Weight: 435.49 g/mol
• Exact Mass: 435.20
• IUPAC Name: 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide
• SMILES: Cc1cc(C)n(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2CCCc2ccccc2)n1
• InChI: InChI=1S/C22H25N7O3/c1-14-12-15(2)29(25-14)21-24-19-18(20(31)28(13-17(23)30)22(32)26(19)3)27(21)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H2,23,30)
• InChIKey: USFRPRJJDCILCG-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 122.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.49
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide?

The IUPAC name of 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide (CID 16854951) is 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide.

What is the SMILES notation for 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide?

The canonical SMILES for 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide is Cc1cc(C)n(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2CCCc2ccccc2)n1.

What is the InChIKey of 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide?

The InChIKey is USFRPRJJDCILCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-14-12-15(2)29(25-14)21-24-19-18(20(31)28(13-17(23)30)22(32)26(19)3)27(21)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H2,23,30).

What are the key properties of 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide?

2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide has a molecular weight of 435.49 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide is sourced from PubChem (CID 16854951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).