7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione

C24H26N6O2 — CID 983156

IUPAC7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(c4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C24H26N6O2/c1-26-21-20(22(31)27(2)24(26)32)30(17-18-9-5-3-6-10-18)23(25-21)29-15-13-28(14-16-29)19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3
InChIKeyNMABHNQYXVSCKM-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.81
Rot. Bonds4

About 7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione

7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione (PubChem CID 983156) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
PubChem CID983156
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(c4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C24H26N6O2/c1-26-21-20(22(31)27(2)24(26)32)30(17-18-9-5-3-6-10-18)23(25-21)29-15-13-28(14-16-29)19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3
InChIKeyNMABHNQYXVSCKM-UHFFFAOYSA-N
XLogP1.81
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)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

Related Compounds

7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 4747355
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1307880
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 3499276
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione
CID 58890749
7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione
CID 10157597
7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 58890734
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
CID 17071833

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione (CID 983156) is 7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(c4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
The InChIKey is NMABHNQYXVSCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-26-21-20(22(31)27(2)24(26)32)30(17-18-9-5-3-6-10-18)23(25-21)29-15-13-28(14-16-29)19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3.
What are the key properties of 7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 430.51 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 983156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).