7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione

C25H20F2N4O3 — CID 46163738

IUPAC7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2Cc2ccc(F)cc2F)n(-c2cccc3ccccc23)c1=O
InChIInChI=1S/C25H20F2N4O3/c1-34-12-11-30-24(32)22-23(28-15-29(22)14-17-9-10-18(26)13-20(17)27)31(25(30)33)21-8-4-6-16-5-2-3-7-19(16)21/h2-10,13,15H,11-12,14H2,1H3
InChIKeyMDRIBDMQHGFPMB-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.47
Rot. Bonds6

About 7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione

7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione (PubChem CID 46163738) has the molecular formula C25H20F2N4O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is 7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione
PubChem CID46163738
Molecular FormulaC25H20F2N4O3
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione
SMILESCOCCn1c(=O)c2c(ncn2Cc2ccc(F)cc2F)n(-c2cccc3ccccc23)c1=O
InChIInChI=1S/C25H20F2N4O3/c1-34-12-11-30-24(32)22-23(28-15-29(22)14-17-9-10-18(26)13-20(17)27)31(25(30)33)21-8-4-6-16-5-2-3-7-19(16)21/h2-10,13,15H,11-12,14H2,1H3
InChIKeyMDRIBDMQHGFPMB-UHFFFAOYSA-N
XLogP3.47
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione with MolForge

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Related Compounds

3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863134
1-(2-methoxyethyl)-3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061226
7-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 42862730
1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione
CID 46061102
1-(2-methoxyethyl)-7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)purine-2,6-dione
CID 46163831
3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione
CID 46060671
7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061736
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 42862787
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 46060955
3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione
CID 46061674
7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione
CID 46062180
7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 46163703

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione?
The IUPAC name of 7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione (CID 46163738) is 7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione is COCCn1c(=O)c2c(ncn2Cc2ccc(F)cc2F)n(-c2cccc3ccccc23)c1=O.
What is the InChIKey of 7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione?
The InChIKey is MDRIBDMQHGFPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O3/c1-34-12-11-30-24(32)22-23(28-15-29(22)14-17-9-10-18(26)13-20(17)27)31(25(30)33)21-8-4-6-16-5-2-3-7-19(16)21/h2-10,13,15H,11-12,14H2,1H3.
What are the key properties of 7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione?
7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione has a molecular weight of 462.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione is sourced from PubChem (CID 46163738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).