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

C24H22ClF2N5O7 — CID 59309812

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

2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[2-(hydroxymethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-methylacetamide (PubChem CID 59309812) has the molecular formula C24H22ClF2N5O7 and a molecular weight of 565.92 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[2-(hydroxymethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[2-(hydroxymethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-methylacetamide
• PubChem CID: 59309812
• Molecular Formula: C24H22ClF2N5O7
• Molecular Weight: 565.92 g/mol
• Exact Mass: 565.12
• IUPAC Name: 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[2-(hydroxymethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-methylacetamide
• SMILES: CNC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(CO)nc32)cc1OCc1c(OC)ccc(F)c1F
• InChI: InChI=1S/C24H22ClF2N5O7/c1-28-19(34)10-39-16-6-12(25)14(7-17(16)38-9-11-15(36-2)5-4-13(26)20(11)27)32-22-21(31-24(32)35)23(37-3)30-18(8-33)29-22/h4-7,33H,8-10H2,1-3H3,(H,28,34)(H,31,35)
• InChIKey: WRMDSVZBXKFFFW-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 149.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.92
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[2-(hydroxymethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-methylacetamide (CID 59309812) is 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[2-(hydroxymethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-methylacetamide.

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

The canonical SMILES for 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[2-(hydroxymethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-methylacetamide is CNC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(CO)nc32)cc1OCc1c(OC)ccc(F)c1F.

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

The InChIKey is WRMDSVZBXKFFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N5O7/c1-28-19(34)10-39-16-6-12(25)14(7-17(16)38-9-11-15(36-2)5-4-13(26)20(11)27)32-22-21(31-24(32)35)23(37-3)30-18(8-33)29-22/h4-7,33H,8-10H2,1-3H3,(H,28,34)(H,31,35).

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

2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[2-(hydroxymethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-methylacetamide has a molecular weight of 565.92 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[2-(hydroxymethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 59309812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).