1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one

C30H27F3N6O2 — CID 58192487

About 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one

1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one (PubChem CID 58192487) has the molecular formula C30H27F3N6O2 and a molecular weight of 560.58 g/mol. Its IUPAC name is 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one.

Molecular Properties

• Compound Name: 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
• PubChem CID: 58192487
• Molecular Formula: C30H27F3N6O2
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.21
• IUPAC Name: 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
• SMILES: CCN1C(=O)c2nc(-c3ccc(-c4ccc(F)cc4)nc3)n(Cc3ccc(F)c(OC)c3F)c2N2CC(C)(C)N=C12
• InChI: InChI=1S/C30H27F3N6O2/c1-5-37-28(40)24-27(39-16-30(2,3)36-29(37)39)38(15-19-8-12-21(32)25(41-4)23(19)33)26(35-24)18-9-13-22(34-14-18)17-6-10-20(31)11-7-17/h6-14H,5,15-16H2,1-4H3
• InChIKey: DDFHTQPPSNLLMQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 75.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one?

The IUPAC name of 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one (CID 58192487) is 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one.

What is the SMILES notation for 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one?

The canonical SMILES for 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4ccc(F)cc4)nc3)n(Cc3ccc(F)c(OC)c3F)c2N2CC(C)(C)N=C12.

What is the InChIKey of 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one?

The InChIKey is DDFHTQPPSNLLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O2/c1-5-37-28(40)24-27(39-16-30(2,3)36-29(37)39)38(15-19-8-12-21(32)25(41-4)23(19)33)26(35-24)18-9-13-22(34-14-18)17-6-10-20(31)11-7-17/h6-14H,5,15-16H2,1-4H3.

What are the key properties of 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one?

1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one has a molecular weight of 560.58 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 58192487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).