N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide

C28H37N7O3 — CID 142271669

About N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide

N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide (PubChem CID 142271669) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide
• PubChem CID: 142271669
• Molecular Formula: C28H37N7O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.30
• IUPAC Name: N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide
• SMILES: CCCn1c(=O)c2[nH]c(-c3cc(CNC(=O)Cc4ccc(CC(C)C)cc4)nn3C)nc2n(CCC)c1=O
• InChI: InChI=1S/C28H37N7O3/c1-6-12-34-26-24(27(37)35(13-7-2)28(34)38)30-25(31-26)22-16-21(32-33(22)5)17-29-23(36)15-20-10-8-19(9-11-20)14-18(3)4/h8-11,16,18H,6-7,12-15,17H2,1-5H3,(H,29,36)(H,30,31)
• InChIKey: UGLWDNKTERKDDH-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 119.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide?

The IUPAC name of N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide (CID 142271669) is N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide.

What is the SMILES notation for N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide?

The canonical SMILES for N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide is CCCn1c(=O)c2[nH]c(-c3cc(CNC(=O)Cc4ccc(CC(C)C)cc4)nn3C)nc2n(CCC)c1=O.

What is the InChIKey of N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide?

The InChIKey is UGLWDNKTERKDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-6-12-34-26-24(27(37)35(13-7-2)28(34)38)30-25(31-26)22-16-21(32-33(22)5)17-29-23(36)15-20-10-8-19(9-11-20)14-18(3)4/h8-11,16,18H,6-7,12-15,17H2,1-5H3,(H,29,36)(H,30,31).

What are the key properties of N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide?

N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide has a molecular weight of 519.65 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide is sourced from PubChem (CID 142271669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).