1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione

C26H28N4O5 — CID 10480102

IUPAC1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H28N4O5/c1-28-24-22(25(31)29(2)26(28)32)30(14-13-17-9-7-6-8-10-17)21(27-24)12-11-18-15-19(33-3)23(35-5)20(16-18)34-4/h6-12,15-16H,13-14H2,1-5H3/b12-11+
InChIKeyUKPCDCLYIXAODQ-VAWYXSNFSA-N
MW476.53 g/mol
LogP2.87
Rot. Bonds8

About 1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione

1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (PubChem CID 10480102) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
PubChem CID10480102
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
SMILESCOc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H28N4O5/c1-28-24-22(25(31)29(2)26(28)32)30(14-13-17-9-7-6-8-10-17)21(27-24)12-11-18-15-19(33-3)23(35-5)20(16-18)34-4/h6-12,15-16H,13-14H2,1-5H3/b12-11+
InChIKeyUKPCDCLYIXAODQ-VAWYXSNFSA-N
XLogP2.87
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione with MolForge

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
3,7-dihydro-1,3,7-trimethyl-8-((1E)-2-(3,4,5-trimethoxyphenyl)ethenyl)-1H-Purine-2,6-dione
CID 6445882
8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-3,9-dihydro-1H-purine-2,6-dione
CID 6445788
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,3-dimethyl-4-methoxy)phenyl)ethenyl)-7-methyl-, (E)-
CID 6448858
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,4-dimethoxy-3-methylphenyl)ethenyl)-7-methyl-, (E)-
CID 6448862
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dimethoxyphenyl)ethenyl)-1,3-dimethyl-, (E)-
CID 5379232
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-, hydrate (2:1)
CID 5379539
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-, (E)-
CID 5379728
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 5379806
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448586

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione (CID 10480102) is 1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione is COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
The InChIKey is UKPCDCLYIXAODQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-28-24-22(25(31)29(2)26(28)32)30(14-13-17-9-7-6-8-10-17)21(27-24)12-11-18-15-19(33-3)23(35-5)20(16-18)34-4/h6-12,15-16H,13-14H2,1-5H3/b12-11+.
What are the key properties of 1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione?
1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione has a molecular weight of 476.53 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-phenylethyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione is sourced from PubChem (CID 10480102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).