9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one

C22H19ClF2N4O5 — CID 59310093

About 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one

9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one (PubChem CID 59310093) has the molecular formula C22H19ClF2N4O5 and a molecular weight of 492.87 g/mol. Its IUPAC name is 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one.

Molecular Properties

• Compound Name: 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one
• PubChem CID: 59310093
• Molecular Formula: C22H19ClF2N4O5
• Molecular Weight: 492.87 g/mol
• Exact Mass: 492.10
• IUPAC Name: 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one
• SMILES: COc1cc(Cl)c(-n2c(=O)[nH]c3c(C(C)O)ncnc32)cc1OCc1c(OC)ccc(F)c1F
• InChI: InChI=1S/C22H19ClF2N4O5/c1-10(30)19-20-21(27-9-26-19)29(22(31)28-20)14-7-17(16(33-3)6-12(14)23)34-8-11-15(32-2)5-4-13(24)18(11)25/h4-7,9-10,30H,8H2,1-3H3,(H,28,31)
• InChIKey: MTTLFKRDSDJAKB-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 111.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.87
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one?

The IUPAC name of 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one (CID 59310093) is 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one.

What is the SMILES notation for 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one?

The canonical SMILES for 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one is COc1cc(Cl)c(-n2c(=O)[nH]c3c(C(C)O)ncnc32)cc1OCc1c(OC)ccc(F)c1F.

What is the InChIKey of 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one?

The InChIKey is MTTLFKRDSDJAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O5/c1-10(30)19-20-21(27-9-26-19)29(22(31)28-20)14-7-17(16(33-3)6-12(14)23)34-8-11-15(32-2)5-4-13(24)18(11)25/h4-7,9-10,30H,8H2,1-3H3,(H,28,31).

What are the key properties of 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one?

9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one has a molecular weight of 492.87 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one is sourced from PubChem (CID 59310093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).