8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione

C21H20BrN5O2 — CID 657806

IUPAC8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NCc2ccccc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIInChI=1S/C21H20BrN5O2/c1-25-17-18(24-20(25)23-12-14-6-4-3-5-7-14)26(2)21(29)27(19(17)28)13-15-8-10-16(22)11-9-15/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeyHOVOSQGINWPYJW-UHFFFAOYSA-N
MW454.33 g/mol
LogP2.86
Rot. Bonds5

About 8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione

8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 657806) has the molecular formula C21H20BrN5O2 and a molecular weight of 454.33 g/mol. Its IUPAC name is 8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID657806
Molecular FormulaC21H20BrN5O2
Molecular Weight454.33 g/mol
Exact Mass453.08
IUPAC Name8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NCc2ccccc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIInChI=1S/C21H20BrN5O2/c1-25-17-18(24-20(25)23-12-14-6-4-3-5-7-14)26(2)21(29)27(19(17)28)13-15-8-10-16(22)11-9-15/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeyHOVOSQGINWPYJW-UHFFFAOYSA-N
XLogP2.86
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-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-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione (CID 657806) is 8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(NCc2ccccc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C.
What is the InChIKey of 8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is HOVOSQGINWPYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O2/c1-25-17-18(24-20(25)23-12-14-6-4-3-5-7-14)26(2)21(29)27(19(17)28)13-15-8-10-16(22)11-9-15/h3-11H,12-13H2,1-2H3,(H,23,24).
What are the key properties of 8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 454.33 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzylamino)-1-[(4-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 657806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).