N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide

C26H24F2N8O4 — CID 130464513

About N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide

N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide (PubChem CID 130464513) has the molecular formula C26H24F2N8O4 and a molecular weight of 550.53 g/mol. Its IUPAC name is N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide
• PubChem CID: 130464513
• Molecular Formula: C26H24F2N8O4
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.19
• IUPAC Name: N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide
• SMILES: Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)on1
• InChI: InChI=1S/C26H24F2N8O4/c1-14-8-16(10-29-22(14)26(3,27)28)18-6-5-7-19(31-18)32-20(37)12-35-13-30-23-21(35)24(38)36(25(39)34(23)4)11-17-9-15(2)33-40-17/h5-10,13H,11-12H2,1-4H3,(H,31,32,37)
• InChIKey: ICUGDZVJWFOJNL-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 142.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide (CID 130464513) is N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide.

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

The canonical SMILES for N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide is Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3cccc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)on1.

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

The InChIKey is ICUGDZVJWFOJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8O4/c1-14-8-16(10-29-22(14)26(3,27)28)18-6-5-7-19(31-18)32-20(37)12-35-13-30-23-21(35)24(38)36(25(39)34(23)4)11-17-9-15(2)33-40-17/h5-10,13H,11-12H2,1-4H3,(H,31,32,37).

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

N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide has a molecular weight of 550.53 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide is sourced from PubChem (CID 130464513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).