3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]benzamide

C33H39F2N7O5 — CID 167256353

About 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]benzamide

3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]benzamide (PubChem CID 167256353) has the molecular formula C33H39F2N7O5 and a molecular weight of 651.72 g/mol. Its IUPAC name is 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]benzamide
• PubChem CID: 167256353
• Molecular Formula: C33H39F2N7O5
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.30
• IUPAC Name: 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]benzamide
• SMILES: CCCn1c(=O)n(CCCCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCCCC4=O)C(=O)c4ccc(F)c(F)c4)nc3)nc21
• InChI: InChI=1S/C33H39F2N7O5/c1-3-14-41-30-28(32(45)42(33(41)46)17-6-7-19-47-2)37-29(38-30)23-11-13-26(36-21-23)40(18-8-16-39-15-5-4-9-27(39)43)31(44)22-10-12-24(34)25(35)20-22/h10-13,20-21H,3-9,14-19H2,1-2H3,(H,37,38)
• InChIKey: FUFUSUVFNGQROY-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 135.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]benzamide?

The IUPAC name of 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]benzamide (CID 167256353) is 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]benzamide.

What is the SMILES notation for 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]benzamide?

The canonical SMILES for 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]benzamide is CCCn1c(=O)n(CCCCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCCCC4=O)C(=O)c4ccc(F)c(F)c4)nc3)nc21.

What is the InChIKey of 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]benzamide?

The InChIKey is FUFUSUVFNGQROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N7O5/c1-3-14-41-30-28(32(45)42(33(41)46)17-6-7-19-47-2)37-29(38-30)23-11-13-26(36-21-23)40(18-8-16-39-15-5-4-9-27(39)43)31(44)22-10-12-24(34)25(35)20-22/h10-13,20-21H,3-9,14-19H2,1-2H3,(H,37,38).

What are the key properties of 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]benzamide?

3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]benzamide has a molecular weight of 651.72 g/mol, XLogP of 4.11, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-N-[5-[1-(4-methoxybutyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]benzamide is sourced from PubChem (CID 167256353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).