7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione

C22H30N6O3 — CID 665966

IUPAC7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCCOCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H30N6O3/c1-4-31-15-14-28-18(23-20-19(28)21(29)25(3)22(30)24(20)2)16-26-10-12-27(13-11-26)17-8-6-5-7-9-17/h5-9H,4,10-16H2,1-3H3
InChIKeyVQLDEPBPMGLFJK-UHFFFAOYSA-N
MW426.52 g/mol
LogP0.79
Rot. Bonds7

About 7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione

7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione (PubChem CID 665966) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
PubChem CID665966
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCCOCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H30N6O3/c1-4-31-15-14-28-18(23-20-19(28)21(29)25(3)22(30)24(20)2)16-26-10-12-27(13-11-26)17-8-6-5-7-9-17/h5-9H,4,10-16H2,1-3H3
InChIKeyVQLDEPBPMGLFJK-UHFFFAOYSA-N
XLogP0.79
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Bamifylline
CID 16229
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
Kmup 1
CID 10453764
L-97-1
CID 11627742
8-(p-Aminobenzyl)-caffeine
CID 21552
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993
3-benzyl-7-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3870176
1,3-Dimethyl-8-(4-methyl-piperazin-1-ylmethyl)-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione
CID 646648
1,3-Dimethyl-8-morpholin-4-ylmethyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
CID 647188
8-[(Benzyl-methyl-amino)-methyl]-1,3-dimethyl-7-propyl-3,7-dihydro-purine-2,6-dione
CID 651947
8-(2-Ethoxyethoxy)-1,3-dimethyl-7-(2-PH-ethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 655383

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione (CID 665966) is 7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione is CCOCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The InChIKey is VQLDEPBPMGLFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-4-31-15-14-28-18(23-20-19(28)21(29)25(3)22(30)24(20)2)16-26-10-12-27(13-11-26)17-8-6-5-7-9-17/h5-9H,4,10-16H2,1-3H3.
What are the key properties of 7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione has a molecular weight of 426.52 g/mol, XLogP of 0.79, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 665966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).