N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide

C25H25F2N7O4 — CID 130464515

About N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide

N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide (PubChem CID 130464515) has the molecular formula C25H25F2N7O4 and a molecular weight of 525.52 g/mol. Its IUPAC name is N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide
• PubChem CID: 130464515
• Molecular Formula: C25H25F2N7O4
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.19
• IUPAC Name: N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide
• SMILES: CCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C(C)(F)F)c(C)c3)n2)n(C)c1=O
• InChI: InChI=1S/C25H25F2N7O4/c1-5-16(35)11-34-23(37)20-22(32(4)24(34)38)29-13-33(20)12-19(36)31-18-8-6-7-17(30-18)15-9-14(2)21(28-10-15)25(3,26)27/h6-10,13H,5,11-12H2,1-4H3,(H,30,31,36)
• InChIKey: GMFKEKQGKSGYBI-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 133.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide?

The IUPAC name of N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide (CID 130464515) is N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide.

What is the SMILES notation for N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide?

The canonical SMILES for N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide is CCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C(C)(F)F)c(C)c3)n2)n(C)c1=O.

What is the InChIKey of N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide?

The InChIKey is GMFKEKQGKSGYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O4/c1-5-16(35)11-34-23(37)20-22(32(4)24(34)38)29-13-33(20)12-19(36)31-18-8-6-7-17(30-18)15-9-14(2)21(28-10-15)25(3,26)27/h6-10,13H,5,11-12H2,1-4H3,(H,30,31,36).

What are the key properties of N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide?

N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide has a molecular weight of 525.52 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide is sourced from PubChem (CID 130464515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).