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

C30H33F2N7O5 — CID 166502850

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

3,4-difluoro-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 166502850) has the molecular formula C30H33F2N7O5 and a molecular weight of 609.63 g/mol. Its IUPAC name is 3,4-difluoro-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: 3,4-difluoro-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: 166502850
• Molecular Formula: C30H33F2N7O5
• Molecular Weight: 609.63 g/mol
• Exact Mass: 609.25
• IUPAC Name: 3,4-difluoro-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)c(F)c4)nc3)nc21
• InChI: InChI=1S/C30H33F2N7O5/c1-3-11-38-27-25(29(42)39(30(38)43)15-16-44-2)34-26(35-27)20-8-10-23(33-18-20)37(14-5-13-36-12-4-6-24(36)40)28(41)19-7-9-21(31)22(32)17-19/h7-10,17-18H,3-6,11-16H2,1-2H3,(H,34,35)
• InChIKey: IWHPHMGJXCPVTF-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 135.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.63
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-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 3,4-difluoro-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 166502850) is 3,4-difluoro-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 3,4-difluoro-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 3,4-difluoro-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)c(F)c4)nc3)nc21.

What is the InChIKey of 3,4-difluoro-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 IWHPHMGJXCPVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O5/c1-3-11-38-27-25(29(42)39(30(38)43)15-16-44-2)34-26(35-27)20-8-10-23(33-18-20)37(14-5-13-36-12-4-6-24(36)40)28(41)19-7-9-21(31)22(32)17-19/h7-10,17-18H,3-6,11-16H2,1-2H3,(H,34,35).

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

3,4-difluoro-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 609.63 g/mol, XLogP of 2.94, 12 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-(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 166502850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).