8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C20H21N5O4 — CID 657698

IUPAC8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C20H21N5O4/c1-23-17-16(18(26)24(2)20(23)27)25(12-13-6-4-7-14(10-13)28-3)19(22-17)21-11-15-8-5-9-29-15/h4-10H,11-12H2,1-3H3,(H,21,22)
InChIKeyHFEYLXPUSONHDB-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.70
Rot. Bonds6

About 8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 657698) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID657698
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C20H21N5O4/c1-23-17-16(18(26)24(2)20(23)27)25(12-13-6-4-7-14(10-13)28-3)19(22-17)21-11-15-8-5-9-29-15/h4-10H,11-12H2,1-3H3,(H,21,22)
InChIKeyHFEYLXPUSONHDB-UHFFFAOYSA-N
XLogP1.70
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

Furafylline
CID 3433
Purine-2,6(1H,3H)-dione, 1-(2-furfuryl)-3-(2-methylphenyl)-
CID 557426
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
CID 4894361
2-amino-N-benzyl-6-(furan-2-yl)-9H-purine-9-carboxamide
CID 9949541
(R)-2-(2-(2-(8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-methyl-2,6-dioxo-2,3-dihydro-6H-purin-1(7H)-yl)acetyl)phenoxy)-N-methylacetamide
CID 10006926
2-amino-6-(furan-2-yl)-N-[(4-methylphenyl)methyl]purine-9-carboxamide
CID 10269215
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(phenylmethyl)-
CID 1084944
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084969
7-(2-Chlorobenzyl)-8-((2-furylmethyl)amino)-3-ME-3,7-dihydro-1H-purine-2,6-dione
CID 1081556
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095

Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 657698) is 8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is COc1cccc(Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HFEYLXPUSONHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-23-17-16(18(26)24(2)20(23)27)25(12-13-6-4-7-14(10-13)28-3)19(22-17)21-11-15-8-5-9-29-15/h4-10H,11-12H2,1-3H3,(H,21,22).
What are the key properties of 8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 395.42 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 657698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).