8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione

C21H20F2N4O4 — CID 46227974

IUPAC8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione
SMILESCOCCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C21H20F2N4O4/c1-25-17(11-14-15(22)6-3-7-16(14)23)24-19-18(25)20(28)26(8-10-30-2)21(29)27(19)12-13-5-4-9-31-13/h3-7,9H,8,10-12H2,1-2H3
InChIKeyACRHQCILRCGEKI-UHFFFAOYSA-N
MW430.41 g/mol
LogP2.05
Rot. Bonds7

About 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione

8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione (PubChem CID 46227974) has the molecular formula C21H20F2N4O4 and a molecular weight of 430.41 g/mol. Its IUPAC name is 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione
PubChem CID46227974
Molecular FormulaC21H20F2N4O4
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione
SMILESCOCCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C21H20F2N4O4/c1-25-17(11-14-15(22)6-3-7-16(14)23)24-19-18(25)20(28)26(8-10-30-2)21(29)27(19)12-13-5-4-9-31-13/h3-7,9H,8,10-12H2,1-2H3
InChIKeyACRHQCILRCGEKI-UHFFFAOYSA-N
XLogP2.05
TPSA84.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione?
The IUPAC name of 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione (CID 46227974) is 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione is COCCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2ccco2)c1=O.
What is the InChIKey of 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione?
The InChIKey is ACRHQCILRCGEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4/c1-25-17(11-14-15(22)6-3-7-16(14)23)24-19-18(25)20(28)26(8-10-30-2)21(29)27(19)12-13-5-4-9-31-13/h3-7,9H,8,10-12H2,1-2H3.
What are the key properties of 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione?
8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione has a molecular weight of 430.41 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 46227974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).