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

C23H22ClF2N5O6 — CID 59310148

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

9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-2-(2-hydroxyethylamino)-6-methoxy-7H-purin-8-one (PubChem CID 59310148) has the molecular formula C23H22ClF2N5O6 and a molecular weight of 537.91 g/mol. Its IUPAC name is 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-2-(2-hydroxyethylamino)-6-methoxy-7H-purin-8-one.

Molecular Properties

• Compound Name: 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-2-(2-hydroxyethylamino)-6-methoxy-7H-purin-8-one
• PubChem CID: 59310148
• Molecular Formula: C23H22ClF2N5O6
• Molecular Weight: 537.91 g/mol
• Exact Mass: 537.12
• IUPAC Name: 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-2-(2-hydroxyethylamino)-6-methoxy-7H-purin-8-one
• SMILES: COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(NCCO)nc32)cc1OCc1c(OC)ccc(F)c1F
• InChI: InChI=1S/C23H22ClF2N5O6/c1-34-15-5-4-13(25)18(26)11(15)10-37-17-9-14(12(24)8-16(17)35-2)31-20-19(28-23(31)33)21(36-3)30-22(29-20)27-6-7-32/h4-5,8-9,32H,6-7,10H2,1-3H3,(H,28,33)(H,27,29,30)
• InChIKey: NXLORSYPBBNKOW-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 132.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.91
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-2-(2-hydroxyethylamino)-6-methoxy-7H-purin-8-one (CID 59310148) is 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-2-(2-hydroxyethylamino)-6-methoxy-7H-purin-8-one.

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

The canonical SMILES for 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-2-(2-hydroxyethylamino)-6-methoxy-7H-purin-8-one is COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(NCCO)nc32)cc1OCc1c(OC)ccc(F)c1F.

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

The InChIKey is NXLORSYPBBNKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O6/c1-34-15-5-4-13(25)18(26)11(15)10-37-17-9-14(12(24)8-16(17)35-2)31-20-19(28-23(31)33)21(36-3)30-22(29-20)27-6-7-32/h4-5,8-9,32H,6-7,10H2,1-3H3,(H,28,33)(H,27,29,30).

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

9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-2-(2-hydroxyethylamino)-6-methoxy-7H-purin-8-one has a molecular weight of 537.91 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-2-(2-hydroxyethylamino)-6-methoxy-7H-purin-8-one is sourced from PubChem (CID 59310148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).