8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C34H38N6O2 — CID 16619001

IUPAC8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(C)c(Cn2c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C34H38N6O2/c1-24-15-16-25(2)28(21-24)22-40-29(35-32-31(40)33(41)37(4)34(42)36(32)3)23-38-17-19-39(20-18-38)30(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-16,21,30H,17-20,22-23H2,1-4H3
InChIKeyGEFGUKOBTKUJDL-UHFFFAOYSA-N
MW562.72 g/mol
LogP4.01
Rot. Bonds7

About 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 16619001) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID16619001
Molecular FormulaC34H38N6O2
Molecular Weight562.72 g/mol
Exact Mass562.31
IUPAC Name8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(C)c(Cn2c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C34H38N6O2/c1-24-15-16-25(2)28(21-24)22-40-29(35-32-31(40)33(41)37(4)34(42)36(32)3)23-38-17-19-39(20-18-38)30(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-16,21,30H,17-20,22-23H2,1-4H3
InChIKeyGEFGUKOBTKUJDL-UHFFFAOYSA-N
XLogP4.01
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.72
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-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

Related Compounds

8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 44967542
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3490640
ethyl 4-[[1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 666287
8-[(4-ethylpiperazin-1-yl)methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4889712
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766
8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 18291528
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 25339993
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 4113164
1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 5177216
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4589910
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
7-ethyl-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 2987688

Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 16619001) is 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cc1ccc(C)c(Cn2c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is GEFGUKOBTKUJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O2/c1-24-15-16-25(2)28(21-24)22-40-29(35-32-31(40)33(41)37(4)34(42)36(32)3)23-38-17-19-39(20-18-38)30(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-16,21,30H,17-20,22-23H2,1-4H3.
What are the key properties of 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 562.72 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 16619001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).