7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

C27H33N5O5 — CID 21490694

IUPAC7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)CC(O)COc1ccccc1OCc1ccccc1
InChIInChI=1S/C27H33N5O5/c1-4-31(14-15-32-19-28-25-24(32)26(34)30(3)27(35)29(25)2)16-21(33)18-37-23-13-9-8-12-22(23)36-17-20-10-6-5-7-11-20/h5-13,19,21,33H,4,14-18H2,1-3H3
InChIKeyWIHYRCDLXYHRJE-UHFFFAOYSA-N
MW507.59 g/mol
LogP1.77
Rot. Bonds12

About 7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 21490694) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is 7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID21490694
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Name7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)CC(O)COc1ccccc1OCc1ccccc1
InChIInChI=1S/C27H33N5O5/c1-4-31(14-15-32-19-28-25-24(32)26(34)30(3)27(35)29(25)2)16-21(33)18-37-23-13-9-8-12-22(23)36-17-20-10-6-5-7-11-20/h5-13,19,21,33H,4,14-18H2,1-3H3
InChIKeyWIHYRCDLXYHRJE-UHFFFAOYSA-N
XLogP1.77
TPSA103.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 21490670
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54508381
[2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate
CID 54441453
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110176363
7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175976
7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175748
7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid)
CID 57350432
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-N-ethyl-3-hydroxybutanamide
CID 110176026
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 980664

Frequently Asked Questions

What is the IUPAC name of 7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione (CID 21490694) is 7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione is CCN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)CC(O)COc1ccccc1OCc1ccccc1.
What is the InChIKey of 7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is WIHYRCDLXYHRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-4-31(14-15-32-19-28-25-24(32)26(34)30(3)27(35)29(25)2)16-21(33)18-37-23-13-9-8-12-22(23)36-17-20-10-6-5-7-11-20/h5-13,19,21,33H,4,14-18H2,1-3H3.
What are the key properties of 7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 507.59 g/mol, XLogP of 1.77, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 21490694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).