4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

C30H34FN7O5 — CID 166502828

About 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 166502828) has the molecular formula C30H34FN7O5 and a molecular weight of 591.64 g/mol. Its IUPAC name is 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• PubChem CID: 166502828
• Molecular Formula: C30H34FN7O5
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.26
• IUPAC Name: 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• SMILES: CCCn1c(=O)n(CCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCCC4=O)C(=O)c4ccc(F)cc4)nc3)nc21
• InChI: InChI=1S/C30H34FN7O5/c1-3-13-37-27-25(29(41)38(30(37)42)17-18-43-2)33-26(34-27)21-9-12-23(32-19-21)36(16-5-15-35-14-4-6-24(35)39)28(40)20-7-10-22(31)11-8-20/h7-12,19H,3-6,13-18H2,1-2H3,(H,33,34)
• InChIKey: XABAEQYRCKSLFJ-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 135.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 166502828) is 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

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

The canonical SMILES for 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is CCCn1c(=O)n(CCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCCC4=O)C(=O)c4ccc(F)cc4)nc3)nc21.

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

The InChIKey is XABAEQYRCKSLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O5/c1-3-13-37-27-25(29(41)38(30(37)42)17-18-43-2)33-26(34-27)21-9-12-23(32-19-21)36(16-5-15-35-14-4-6-24(35)39)28(40)20-7-10-22(31)11-8-20/h7-12,19H,3-6,13-18H2,1-2H3,(H,33,34).

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

4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 591.64 g/mol, XLogP of 2.80, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[5-[1-(2-methoxyethyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 166502828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).