3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide

C26H38N6O4 — CID 55332994

About 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide (PubChem CID 55332994) has the molecular formula C26H38N6O4 and a molecular weight of 498.63 g/mol. Its IUPAC name is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
• PubChem CID: 55332994
• Molecular Formula: C26H38N6O4
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.30
• IUPAC Name: 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
• SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCC(c1ccco1)N1CCCC1)n2CC(C)C
• InChI: InChI=1S/C26H38N6O4/c1-4-5-14-31-24-23(25(34)29-26(31)35)32(17-18(2)3)21(28-24)10-11-22(33)27-16-19(20-9-8-15-36-20)30-12-6-7-13-30/h8-9,15,18-19H,4-7,10-14,16-17H2,1-3H3,(H,27,33)(H,29,34,35)
• InChIKey: NOCWWHCZHBAQFU-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 118.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide?

The IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide (CID 55332994) is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide.

What is the SMILES notation for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide?

The canonical SMILES for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCC(c1ccco1)N1CCCC1)n2CC(C)C.

What is the InChIKey of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide?

The InChIKey is NOCWWHCZHBAQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O4/c1-4-5-14-31-24-23(25(34)29-26(31)35)32(17-18(2)3)21(28-24)10-11-22(33)27-16-19(20-9-8-15-36-20)30-12-6-7-13-30/h8-9,15,18-19H,4-7,10-14,16-17H2,1-3H3,(H,27,33)(H,29,34,35).

What are the key properties of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide?

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide has a molecular weight of 498.63 g/mol, XLogP of 2.82, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide is sourced from PubChem (CID 55332994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).