8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione

C24H27N5O6 — CID 23936805

IUPAC8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
SMILESCCOc1ccc(Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H27N5O6/c1-4-34-18-7-5-15(6-8-18)25-23-26-21-20(22(31)27-24(32)28(21)2)29(23)13-16(30)14-35-19-11-9-17(33-3)10-12-19/h5-12,16,30H,4,13-14H2,1-3H3,(H,25,26)(H,27,31,32)
InChIKeyFBVYLFGUMSYTSN-UHFFFAOYSA-N
MW481.51 g/mol
LogP2.01
Rot. Bonds10

About 8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione

8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione (PubChem CID 23936805) has the molecular formula C24H27N5O6 and a molecular weight of 481.51 g/mol. Its IUPAC name is 8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
PubChem CID23936805
Molecular FormulaC24H27N5O6
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Name8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
SMILESCCOc1ccc(Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H27N5O6/c1-4-34-18-7-5-15(6-8-18)25-23-26-21-20(22(31)27-24(32)28(21)2)29(23)13-16(30)14-35-19-11-9-17(33-3)10-12-19/h5-12,16,30H,4,13-14H2,1-3H3,(H,25,26)(H,27,31,32)
InChIKeyFBVYLFGUMSYTSN-UHFFFAOYSA-N
XLogP2.01
TPSA132.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione
CID 988450
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 92969952
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 135411978
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702
8-[[(2R)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692701
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 41435141

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione (CID 23936805) is 8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione is CCOc1ccc(Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccc(OC)cc2)cc1.
What is the InChIKey of 8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione?
The InChIKey is FBVYLFGUMSYTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O6/c1-4-34-18-7-5-15(6-8-18)25-23-26-21-20(22(31)27-24(32)28(21)2)29(23)13-16(30)14-35-19-11-9-17(33-3)10-12-19/h5-12,16,30H,4,13-14H2,1-3H3,(H,25,26)(H,27,31,32).
What are the key properties of 8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione?
8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione has a molecular weight of 481.51 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 23936805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).