1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione

C23H26N6O2 — CID 663989

IUPAC1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1
InChIInChI=1S/C23H26N6O2/c1-25-11-13-28(14-12-25)22-24-20-19(21(30)27(3)23(31)26(20)2)29(22)15-17-9-6-8-16-7-4-5-10-18(16)17/h4-10H,11-15H2,1-3H3
InChIKeyYSVXFXZYWCRMNK-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.39
Rot. Bonds3

About 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione

1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione (PubChem CID 663989) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
PubChem CID663989
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1
InChIInChI=1S/C23H26N6O2/c1-25-11-13-28(14-12-25)22-24-20-19(21(30)27(3)23(31)26(20)2)29(22)15-17-9-6-8-16-7-4-5-10-18(16)17/h4-10H,11-15H2,1-3H3
InChIKeyYSVXFXZYWCRMNK-UHFFFAOYSA-N
XLogP1.39
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-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 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione (CID 663989) is 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione is CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1.
What is the InChIKey of 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The InChIKey is YSVXFXZYWCRMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-25-11-13-28(14-12-25)22-24-20-19(21(30)27(3)23(31)26(20)2)29(22)15-17-9-6-8-16-7-4-5-10-18(16)17/h4-10H,11-15H2,1-3H3.
What are the key properties of 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione has a molecular weight of 418.50 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 663989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).