7-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione

C21H21N5O3 — CID 1389133

IUPAC7-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione
SMILESCOc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H21N5O3/c1-25-18-17(19(27)24-21(25)28)26(13-15-6-4-3-5-7-15)20(23-18)22-12-14-8-10-16(29-2)11-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)(H,24,27,28)
InChIKeyJPSKWZSMXSULIJ-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.09
Rot. Bonds6

About 7-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione

7-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione (PubChem CID 1389133) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 7-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione
PubChem CID1389133
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name7-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione
SMILESCOc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H21N5O3/c1-25-18-17(19(27)24-21(25)28)26(13-15-6-4-3-5-7-15)20(23-18)22-12-14-8-10-16(29-2)11-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)(H,24,27,28)
InChIKeyJPSKWZSMXSULIJ-UHFFFAOYSA-N
XLogP2.09
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-benzyl-8-[(4-methoxyphenyl)methylamino]-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-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione (CID 1389133) is 7-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione is COc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1.
What is the InChIKey of 7-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione?
The InChIKey is JPSKWZSMXSULIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-25-18-17(19(27)24-21(25)28)26(13-15-6-4-3-5-7-15)20(23-18)22-12-14-8-10-16(29-2)11-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)(H,24,27,28).
What are the key properties of 7-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione?
7-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione has a molecular weight of 391.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione is sourced from PubChem (CID 1389133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).