8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C26H29ClN6O2 — CID 3687766

IUPAC8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C26H29ClN6O2/c1-29-24-23(25(34)30(2)26(29)35)33(17-20-8-10-21(27)11-9-20)22(28-24)18-32-14-12-31(13-15-32)16-19-6-4-3-5-7-19/h3-11H,12-18H2,1-2H3
InChIKeyVWUZWIMUBHBTEY-UHFFFAOYSA-N
MW493.01 g/mol
LogP2.45
Rot. Bonds6

About 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3687766) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3687766
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC Name8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C26H29ClN6O2/c1-29-24-23(25(34)30(2)26(29)35)33(17-20-8-10-21(27)11-9-20)22(28-24)18-32-14-12-31(13-15-32)16-19-6-4-3-5-7-19/h3-11H,12-18H2,1-2H3
InChIKeyVWUZWIMUBHBTEY-UHFFFAOYSA-N
XLogP2.45
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 3499276
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3490640
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 17072254
8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 16619021
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 44967542
1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-(2-phenylethyl)purine-2,6-dione
CID 665979
8-[(4-ethylpiperazin-1-yl)methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4889712
7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 82018552
8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 4092882
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4589910

Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 3687766) is 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is VWUZWIMUBHBTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-29-24-23(25(34)30(2)26(29)35)33(17-20-8-10-21(27)11-9-20)22(28-24)18-32-14-12-31(13-15-32)16-19-6-4-3-5-7-19/h3-11H,12-18H2,1-2H3.
What are the key properties of 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 493.01 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3687766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).