2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide

C23H20ClF2N5O6 — CID 59309949

About 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide

2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide (PubChem CID 59309949) has the molecular formula C23H20ClF2N5O6 and a molecular weight of 535.89 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide
• PubChem CID: 59309949
• Molecular Formula: C23H20ClF2N5O6
• Molecular Weight: 535.89 g/mol
• Exact Mass: 535.11
• IUPAC Name: 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide
• SMILES: COc1ccc(F)c(F)c1COc1cc(-n2c(=O)[nH]c3c(OC)nc(C)nc32)c(Cl)cc1OCC(N)=O
• InChI: InChI=1S/C23H20ClF2N5O6/c1-10-28-21-20(22(29-10)35-3)30-23(33)31(21)14-7-17(16(6-12(14)24)37-9-18(27)32)36-8-11-15(34-2)5-4-13(25)19(11)26/h4-7H,8-9H2,1-3H3,(H2,27,32)(H,30,33)
• InChIKey: UZYWJXSWIFNDQK-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.89
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide?

The IUPAC name of 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide (CID 59309949) is 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide.

What is the SMILES notation for 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide?

The canonical SMILES for 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide is COc1ccc(F)c(F)c1COc1cc(-n2c(=O)[nH]c3c(OC)nc(C)nc32)c(Cl)cc1OCC(N)=O.

What is the InChIKey of 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide?

The InChIKey is UZYWJXSWIFNDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O6/c1-10-28-21-20(22(29-10)35-3)30-23(33)31(21)14-7-17(16(6-12(14)24)37-9-18(27)32)36-8-11-15(34-2)5-4-13(25)19(11)26/h4-7H,8-9H2,1-3H3,(H2,27,32)(H,30,33).

What are the key properties of 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide?

2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide has a molecular weight of 535.89 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide is sourced from PubChem (CID 59309949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).