8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

C33H31N5O2 — CID 3856048

IUPAC8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN(Cc3ccccc3)Cc3ccccc3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C33H31N5O2/c1-35-31-30(32(39)36(2)33(35)40)38(22-27-18-11-17-26-16-9-10-19-28(26)27)29(34-31)23-37(20-24-12-5-3-6-13-24)21-25-14-7-4-8-15-25/h3-19H,20-23H2,1-2H3
InChIKeyOWQZRRJFITUPSS-UHFFFAOYSA-N
MW529.64 g/mol
LogP4.84
Rot. Bonds8

About 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (PubChem CID 3856048) has the molecular formula C33H31N5O2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
PubChem CID3856048
Molecular FormulaC33H31N5O2
Molecular Weight529.64 g/mol
Exact Mass529.25
IUPAC Name8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN(Cc3ccccc3)Cc3ccccc3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C33H31N5O2/c1-35-31-30(32(39)36(2)33(35)40)38(22-27-18-11-17-26-16-9-10-19-28(26)27)29(34-31)23-37(20-24-12-5-3-6-13-24)21-25-14-7-4-8-15-25/h3-19H,20-23H2,1-2H3
InChIKeyOWQZRRJFITUPSS-UHFFFAOYSA-N
XLogP4.84
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[(dibenzylamino)methyl]-1,3-dimethyl-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 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (CID 3856048) is 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(CN(Cc3ccccc3)Cc3ccccc3)n2Cc2cccc3ccccc23)n(C)c1=O.
What is the InChIKey of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The InChIKey is OWQZRRJFITUPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O2/c1-35-31-30(32(39)36(2)33(35)40)38(22-27-18-11-17-26-16-9-10-19-28(26)27)29(34-31)23-37(20-24-12-5-3-6-13-24)21-25-14-7-4-8-15-25/h3-19H,20-23H2,1-2H3.
What are the key properties of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione has a molecular weight of 529.64 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 3856048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).