7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione

C20H26N6O4 — CID 647141

IUPAC7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCOCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H26N6O4/c1-23-17-16(18(27)22-20(23)28)26(12-13-29-2)19(21-17)25-10-8-24(9-11-25)14-4-6-15(30-3)7-5-14/h4-7H,8-13H2,1-3H3,(H,22,27,28)
InChIKeyXCFQMRGMCJNRNW-UHFFFAOYSA-N
MW414.47 g/mol
LogP0.40
Rot. Bonds6

About 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione

7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione (PubChem CID 647141) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
PubChem CID647141
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
SMILESCOCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H26N6O4/c1-23-17-16(18(27)22-20(23)28)26(12-13-29-2)19(21-17)25-10-8-24(9-11-25)14-4-6-15(30-3)7-5-14/h4-7H,8-13H2,1-3H3,(H,22,27,28)
InChIKeyXCFQMRGMCJNRNW-UHFFFAOYSA-N
XLogP0.40
TPSA97.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-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

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione (CID 647141) is 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione is COCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
The InChIKey is XCFQMRGMCJNRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-23-17-16(18(27)22-20(23)28)26(12-13-29-2)19(21-17)25-10-8-24(9-11-25)14-4-6-15(30-3)7-5-14/h4-7H,8-13H2,1-3H3,(H,22,27,28).
What are the key properties of 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione?
7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione has a molecular weight of 414.47 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 647141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).