2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]acetamide

C25H25ClFN5O7 — CID 59309768

About 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]acetamide

2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]acetamide (PubChem CID 59309768) has the molecular formula C25H25ClFN5O7 and a molecular weight of 561.95 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]acetamide
• PubChem CID: 59309768
• Molecular Formula: C25H25ClFN5O7
• Molecular Weight: 561.95 g/mol
• Exact Mass: 561.14
• IUPAC Name: 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]acetamide
• SMILES: COc1cccc(F)c1COc1cc(-n2c(=O)[nH]c3c(OC)nc(C(C)(C)O)nc32)c(Cl)cc1OCC(N)=O
• InChI: InChI=1S/C25H25ClFN5O7/c1-25(2,35)23-30-21-20(22(31-23)37-4)29-24(34)32(21)15-9-18(17(8-13(15)26)39-11-19(28)33)38-10-12-14(27)6-5-7-16(12)36-3/h5-9,35H,10-11H2,1-4H3,(H2,28,33)(H,29,34)
• InChIKey: HOCYIYGREURGEU-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 163.81 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	561.95
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]acetamide (CID 59309768) is 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]acetamide.

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

The canonical SMILES for 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]acetamide is COc1cccc(F)c1COc1cc(-n2c(=O)[nH]c3c(OC)nc(C(C)(C)O)nc32)c(Cl)cc1OCC(N)=O.

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

The InChIKey is HOCYIYGREURGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O7/c1-25(2,35)23-30-21-20(22(31-23)37-4)29-24(34)32(21)15-9-18(17(8-13(15)26)39-11-19(28)33)38-10-12-14(27)6-5-7-16(12)36-3/h5-9,35H,10-11H2,1-4H3,(H2,28,33)(H,29,34).

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

2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]acetamide has a molecular weight of 561.95 g/mol, XLogP of 2.59, 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-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]acetamide is sourced from PubChem (CID 59309768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).