2-[3-(difluoromethoxy)-4-methylphenyl]-5-ethyl-7,7-dimethyl-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one

C26H24F5N5O2 — CID 71105061

About 2-[3-(difluoromethoxy)-4-methylphenyl]-5-ethyl-7,7-dimethyl-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one

2-[3-(difluoromethoxy)-4-methylphenyl]-5-ethyl-7,7-dimethyl-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one (PubChem CID 71105061) has the molecular formula C26H24F5N5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-4-methylphenyl]-5-ethyl-7,7-dimethyl-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one.

Molecular Properties

• Compound Name: 2-[3-(difluoromethoxy)-4-methylphenyl]-5-ethyl-7,7-dimethyl-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one
• PubChem CID: 71105061
• Molecular Formula: C26H24F5N5O2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.19
• IUPAC Name: 2-[3-(difluoromethoxy)-4-methylphenyl]-5-ethyl-7,7-dimethyl-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one
• SMILES: CCN1C(=O)c2nc(-c3ccc(C)c(OC(F)F)c3)n(Cc3cc(F)c(F)c(F)c3)c2N2CC(C)(C)N=C12
• InChI: InChI=1S/C26H24F5N5O2/c1-5-34-23(37)20-22(36-12-26(3,4)33-25(34)36)35(11-14-8-16(27)19(29)17(28)9-14)21(32-20)15-7-6-13(2)18(10-15)38-24(30)31/h6-10,24H,5,11-12H2,1-4H3
• InChIKey: FRVLFWDJWKWMEB-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 62.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-4-methylphenyl]-5-ethyl-7,7-dimethyl-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one?

The IUPAC name of 2-[3-(difluoromethoxy)-4-methylphenyl]-5-ethyl-7,7-dimethyl-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one (CID 71105061) is 2-[3-(difluoromethoxy)-4-methylphenyl]-5-ethyl-7,7-dimethyl-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one.

What is the SMILES notation for 2-[3-(difluoromethoxy)-4-methylphenyl]-5-ethyl-7,7-dimethyl-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one?

The canonical SMILES for 2-[3-(difluoromethoxy)-4-methylphenyl]-5-ethyl-7,7-dimethyl-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(C)c(OC(F)F)c3)n(Cc3cc(F)c(F)c(F)c3)c2N2CC(C)(C)N=C12.

What is the InChIKey of 2-[3-(difluoromethoxy)-4-methylphenyl]-5-ethyl-7,7-dimethyl-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one?

The InChIKey is FRVLFWDJWKWMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F5N5O2/c1-5-34-23(37)20-22(36-12-26(3,4)33-25(34)36)35(11-14-8-16(27)19(29)17(28)9-14)21(32-20)15-7-6-13(2)18(10-15)38-24(30)31/h6-10,24H,5,11-12H2,1-4H3.

What are the key properties of 2-[3-(difluoromethoxy)-4-methylphenyl]-5-ethyl-7,7-dimethyl-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one?

2-[3-(difluoromethoxy)-4-methylphenyl]-5-ethyl-7,7-dimethyl-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one has a molecular weight of 533.50 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethoxy)-4-methylphenyl]-5-ethyl-7,7-dimethyl-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 71105061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).