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

C25H22F3N7O3 — CID 129139822

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

2-[2-(2-methoxyethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139822) has the molecular formula C25H22F3N7O3 and a molecular weight of 525.49 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

• Compound Name: 2-[2-(2-methoxyethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
• PubChem CID: 129139822
• Molecular Formula: C25H22F3N7O3
• Molecular Weight: 525.49 g/mol
• Exact Mass: 525.17
• IUPAC Name: 2-[2-(2-methoxyethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
• SMILES: COCCOc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
• InChI: InChI=1S/C25H22F3N7O3/c1-34-14-19(25(26,27)28)32-21(34)16-7-5-15(6-8-16)13-35-22-18(31-24(35)36)12-30-20(33-22)17-4-3-9-29-23(17)38-11-10-37-2/h3-9,12,14H,10-11,13H2,1-2H3,(H,31,36)
• InChIKey: FXDSRJRURBTUHS-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 112.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-(2-methoxyethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139822) is 2-[2-(2-methoxyethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

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

The canonical SMILES for 2-[2-(2-methoxyethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is COCCOc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.

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

The InChIKey is FXDSRJRURBTUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O3/c1-34-14-19(25(26,27)28)32-21(34)16-7-5-15(6-8-16)13-35-22-18(31-24(35)36)12-30-20(33-22)17-4-3-9-29-23(17)38-11-10-37-2/h3-9,12,14H,10-11,13H2,1-2H3,(H,31,36).

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

2-[2-(2-methoxyethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 525.49 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).