7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one

C28H26F3N7O3S — CID 129139925

About 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one

7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (PubChem CID 129139925) has the molecular formula C28H26F3N7O3S and a molecular weight of 597.62 g/mol. Its IUPAC name is 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.

Molecular Properties

• Compound Name: 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
• PubChem CID: 129139925
• Molecular Formula: C28H26F3N7O3S
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.18
• IUPAC Name: 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
• SMILES: CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C1CS(=O)(=O)C1
• InChI: InChI=1S/C28H26F3N7O3S/c1-16(2)23-20(5-4-10-32-23)24-33-11-21-26(35-24)37(27(39)38(21)19-14-42(40,41)15-19)12-17-6-8-18(9-7-17)25-34-22(13-36(25)3)28(29,30)31/h4-11,13,16,19H,12,14-15H2,1-3H3
• InChIKey: LOPAZQRSEQHQIO-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 117.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?

The IUPAC name of 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (CID 129139925) is 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.

What is the SMILES notation for 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?

The canonical SMILES for 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)c(=O)n2C1CS(=O)(=O)C1.

What is the InChIKey of 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?

The InChIKey is LOPAZQRSEQHQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O3S/c1-16(2)23-20(5-4-10-32-23)24-33-11-21-26(35-24)37(27(39)38(21)19-14-42(40,41)15-19)12-17-6-8-18(9-7-17)25-34-22(13-36(25)3)28(29,30)31/h4-11,13,16,19H,12,14-15H2,1-3H3.

What are the key properties of 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?

7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one has a molecular weight of 597.62 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,1-dioxothietan-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is sourced from PubChem (CID 129139925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).