8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione

C31H29N7O5 — CID 159043728

About 8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione

8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 159043728) has the molecular formula C31H29N7O5 and a molecular weight of 579.62 g/mol. Its IUPAC name is 8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione
• PubChem CID: 159043728
• Molecular Formula: C31H29N7O5
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.22
• IUPAC Name: 8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione
• SMILES: COc1cc(-c2nc3ccccn3c2N=Cc2ccc(Oc3nc4c(c(=O)n(C)c(=O)n4C)n3C)c(OC)c2)ccc1C
• InChI: InChI=1S/C31H29N7O5/c1-18-10-12-20(16-22(18)41-5)25-27(38-14-8-7-9-24(38)33-25)32-17-19-11-13-21(23(15-19)42-6)43-30-34-28-26(35(30)2)29(39)37(4)31(40)36(28)3/h7-17H,1-6H3
• InChIKey: JWJXDQZPIDFGKV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 119.17 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione?

The IUPAC name of 8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione (CID 159043728) is 8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione.

What is the SMILES notation for 8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione?

The canonical SMILES for 8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione is COc1cc(-c2nc3ccccn3c2N=Cc2ccc(Oc3nc4c(c(=O)n(C)c(=O)n4C)n3C)c(OC)c2)ccc1C.

What is the InChIKey of 8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione?

The InChIKey is JWJXDQZPIDFGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O5/c1-18-10-12-20(16-22(18)41-5)25-27(38-14-8-7-9-24(38)33-25)32-17-19-11-13-21(23(15-19)42-6)43-30-34-28-26(35(30)2)29(39)37(4)31(40)36(28)3/h7-17H,1-6H3.

What are the key properties of 8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione?

8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 579.62 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-methoxy-4-[[2-(3-methoxy-4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 159043728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).