8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione

C25H29N5O6 — CID 3107967

IUPAC8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
SMILESCOc1ccc(CCNc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccccc2)cc1OC
InChIInChI=1S/C25H29N5O6/c1-29-22-21(23(32)28-25(29)33)30(14-17(31)15-36-18-7-5-4-6-8-18)24(27-22)26-12-11-16-9-10-19(34-2)20(13-16)35-3/h4-10,13,17,31H,11-12,14-15H2,1-3H3,(H,26,27)(H,28,32,33)
InChIKeyKUUSMZCZHNTWGE-UHFFFAOYSA-N
MW495.54 g/mol
LogP1.53
Rot. Bonds11

About 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione

8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione (PubChem CID 3107967) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
PubChem CID3107967
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC Name8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
SMILESCOc1ccc(CCNc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccccc2)cc1OC
InChIInChI=1S/C25H29N5O6/c1-29-22-21(23(32)28-25(29)33)30(14-17(31)15-36-18-7-5-4-6-8-18)24(27-22)26-12-11-16-9-10-19(34-2)20(13-16)35-3/h4-10,13,17,31H,11-12,14-15H2,1-3H3,(H,26,27)(H,28,32,33)
InChIKeyKUUSMZCZHNTWGE-UHFFFAOYSA-N
XLogP1.53
TPSA132.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 981036
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 41476167
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 1130693
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 40692624
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid
CID 30842575
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
CID 40528863

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione (CID 3107967) is 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione is COc1ccc(CCNc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccccc2)cc1OC.
What is the InChIKey of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is KUUSMZCZHNTWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6/c1-29-22-21(23(32)28-25(29)33)30(14-17(31)15-36-18-7-5-4-6-8-18)24(27-22)26-12-11-16-9-10-19(34-2)20(13-16)35-3/h4-10,13,17,31H,11-12,14-15H2,1-3H3,(H,26,27)(H,28,32,33).
What are the key properties of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 495.54 g/mol, XLogP of 1.53, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3107967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).