2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide

C23H19F3N8O4S — CID 118961062

About 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide

2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 118961062) has the molecular formula C23H19F3N8O4S and a molecular weight of 560.52 g/mol. Its IUPAC name is 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
• PubChem CID: 118961062
• Molecular Formula: C23H19F3N8O4S
• Molecular Weight: 560.52 g/mol
• Exact Mass: 560.12
• IUPAC Name: 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
• SMILES: Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3csc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)no1
• InChI: InChI=1S/C23H19F3N8O4S/c1-11-4-13(6-27-18(11)23(24,25)26)20-30-15(9-39-20)29-16(35)8-33-10-28-19-17(33)21(36)34(22(37)32(19)3)7-14-5-12(2)38-31-14/h4-6,9-10H,7-8H2,1-3H3,(H,29,35)
• InChIKey: VIBZVCTVDABVAD-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 142.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?

The IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (CID 118961062) is 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3csc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)no1.

What is the InChIKey of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?

The InChIKey is VIBZVCTVDABVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N8O4S/c1-11-4-13(6-27-18(11)23(24,25)26)20-30-15(9-39-20)29-16(35)8-33-10-28-19-17(33)21(36)34(22(37)32(19)3)7-14-5-12(2)38-31-14/h4-6,9-10H,7-8H2,1-3H3,(H,29,35).

What are the key properties of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?

2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 560.52 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 118961062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).