2-[3-methyl-1-[[5-[1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]ethyl]-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

C34H28F3N13O7S — CID 145049337

About 2-[3-methyl-1-[[5-[1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]ethyl]-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-[1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]ethyl]-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 145049337) has the molecular formula C34H28F3N13O7S and a molecular weight of 819.74 g/mol. Its IUPAC name is 2-[3-methyl-1-[[5-[1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]ethyl]-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-[1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]ethyl]-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: 145049337
• Molecular Formula: C34H28F3N13O7S
• Molecular Weight: 819.74 g/mol
• Exact Mass: 819.19
• IUPAC Name: 2-[3-methyl-1-[[5-[1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]ethyl]-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)c3[nH]cnc3n(C(C)c3cc(Cn4c(=O)c5c(ncn5CC(=O)Nc5csc(-c6cnc(C(F)(F)F)c(C)c6)n5)n(C)c4=O)no3)c2=O)no1
• InChI: InChI=1S/C34H28F3N13O7S/c1-15-5-18(8-38-26(15)34(35,36)37)29-43-22(12-58-29)42-23(51)11-47-14-41-28-25(47)31(53)49(32(54)46(28)4)10-20-7-21(57-45-20)17(3)50-27-24(39-13-40-27)30(52)48(33(50)55)9-19-6-16(2)56-44-19/h5-8,12-14,17H,9-11H2,1-4H3,(H,39,40)(H,42,51)
• InChIKey: ZEZDONXUHLVZMN-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 241.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.74
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[[5-[1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]ethyl]-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-[1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]ethyl]-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 145049337) is 2-[3-methyl-1-[[5-[1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]ethyl]-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-[1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]ethyl]-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-[1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]ethyl]-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)c3[nH]cnc3n(C(C)c3cc(Cn4c(=O)c5c(ncn5CC(=O)Nc5csc(-c6cnc(C(F)(F)F)c(C)c6)n5)n(C)c4=O)no3)c2=O)no1.

What is the InChIKey of 2-[3-methyl-1-[[5-[1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]ethyl]-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 ZEZDONXUHLVZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N13O7S/c1-15-5-18(8-38-26(15)34(35,36)37)29-43-22(12-58-29)42-23(51)11-47-14-41-28-25(47)31(53)49(32(54)46(28)4)10-20-7-21(57-45-20)17(3)50-27-24(39-13-40-27)30(52)48(33(50)55)9-19-6-16(2)56-44-19/h5-8,12-14,17H,9-11H2,1-4H3,(H,39,40)(H,42,51).

What are the key properties of 2-[3-methyl-1-[[5-[1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]ethyl]-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-[1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]ethyl]-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 819.74 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-1-[[5-[1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-7H-purin-3-yl]ethyl]-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 145049337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).