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

C24H22ClF3N4O6 — CID 59309621

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

9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(3-hydroxypropoxy)phenyl]-2-(fluoromethyl)-6-methoxy-7H-purin-8-one (PubChem CID 59309621) has the molecular formula C24H22ClF3N4O6 and a molecular weight of 554.91 g/mol. Its IUPAC name is 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(3-hydroxypropoxy)phenyl]-2-(fluoromethyl)-6-methoxy-7H-purin-8-one.

Molecular Properties

• Compound Name: 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(3-hydroxypropoxy)phenyl]-2-(fluoromethyl)-6-methoxy-7H-purin-8-one
• PubChem CID: 59309621
• Molecular Formula: C24H22ClF3N4O6
• Molecular Weight: 554.91 g/mol
• Exact Mass: 554.12
• IUPAC Name: 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(3-hydroxypropoxy)phenyl]-2-(fluoromethyl)-6-methoxy-7H-purin-8-one
• SMILES: COc1ccc(F)c(F)c1COc1cc(-n2c(=O)[nH]c3c(OC)nc(CF)nc32)c(Cl)cc1OCCCO
• InChI: InChI=1S/C24H22ClF3N4O6/c1-35-16-5-4-14(27)20(28)12(16)11-38-18-9-15(13(25)8-17(18)37-7-3-6-33)32-22-21(31-24(32)34)23(36-2)30-19(10-26)29-22/h4-5,8-9,33H,3,6-7,10-11H2,1-2H3,(H,31,34)
• InChIKey: JERSRRWBPVRFAH-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.91
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(3-hydroxypropoxy)phenyl]-2-(fluoromethyl)-6-methoxy-7H-purin-8-one (CID 59309621) is 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(3-hydroxypropoxy)phenyl]-2-(fluoromethyl)-6-methoxy-7H-purin-8-one.

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

The canonical SMILES for 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(3-hydroxypropoxy)phenyl]-2-(fluoromethyl)-6-methoxy-7H-purin-8-one is COc1ccc(F)c(F)c1COc1cc(-n2c(=O)[nH]c3c(OC)nc(CF)nc32)c(Cl)cc1OCCCO.

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

The InChIKey is JERSRRWBPVRFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O6/c1-35-16-5-4-14(27)20(28)12(16)11-38-18-9-15(13(25)8-17(18)37-7-3-6-33)32-22-21(31-24(32)34)23(36-2)30-19(10-26)29-22/h4-5,8-9,33H,3,6-7,10-11H2,1-2H3,(H,31,34).

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

9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(3-hydroxypropoxy)phenyl]-2-(fluoromethyl)-6-methoxy-7H-purin-8-one has a molecular weight of 554.91 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(3-hydroxypropoxy)phenyl]-2-(fluoromethyl)-6-methoxy-7H-purin-8-one is sourced from PubChem (CID 59309621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).