9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one

C22H19ClF2N4O5 — CID 25056263

About 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one

9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one (PubChem CID 25056263) has the molecular formula C22H19ClF2N4O5 and a molecular weight of 492.87 g/mol. Its IUPAC name is 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one.

Molecular Properties

• Compound Name: 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one
• PubChem CID: 25056263
• Molecular Formula: C22H19ClF2N4O5
• Molecular Weight: 492.87 g/mol
• Exact Mass: 492.10
• IUPAC Name: 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one
• SMILES: CCOc1ncnc2c1[nH]c(=O)n2-c1cc(OCc2c(OC)ccc(F)c2F)c(OC)cc1Cl
• InChI: InChI=1S/C22H19ClF2N4O5/c1-4-33-21-19-20(26-10-27-21)29(22(30)28-19)14-8-17(16(32-3)7-12(14)23)34-9-11-15(31-2)6-5-13(24)18(11)25/h5-8,10H,4,9H2,1-3H3,(H,28,30)
• InChIKey: VLCYXIOCAGZSAK-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 100.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.87
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one?

The IUPAC name of 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one (CID 25056263) is 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one.

What is the SMILES notation for 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one?

The canonical SMILES for 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one is CCOc1ncnc2c1[nH]c(=O)n2-c1cc(OCc2c(OC)ccc(F)c2F)c(OC)cc1Cl.

What is the InChIKey of 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one?

The InChIKey is VLCYXIOCAGZSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O5/c1-4-33-21-19-20(26-10-27-21)29(22(30)28-19)14-8-17(16(32-3)7-12(14)23)34-9-11-15(31-2)6-5-13(24)18(11)25/h5-8,10H,4,9H2,1-3H3,(H,28,30).

What are the key properties of 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one?

9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one has a molecular weight of 492.87 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one is sourced from PubChem (CID 25056263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).