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

C27H29Cl2N5O2 — CID 16619021

IUPAC8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C27H29Cl2N5O2/c1-31-25-24(26(35)32(2)27(31)36)34(16-20-8-9-21(28)15-22(20)29)23(30-25)17-33-12-10-19(11-13-33)14-18-6-4-3-5-7-18/h3-9,15,19H,10-14,16-17H2,1-2H3
InChIKeySGTFZSRNAOIJPF-UHFFFAOYSA-N
MW526.47 g/mol
LogP4.24
Rot. Bonds6

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

8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 16619021) has the molecular formula C27H29Cl2N5O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is 8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID16619021
Molecular FormulaC27H29Cl2N5O2
Molecular Weight526.47 g/mol
Exact Mass525.17
IUPAC Name8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C27H29Cl2N5O2/c1-31-25-24(26(35)32(2)27(31)36)34(16-20-8-9-21(28)15-22(20)29)23(30-25)17-33-12-10-19(11-13-33)14-18-6-4-3-5-7-18/h3-9,15,19H,10-14,16-17H2,1-2H3
InChIKeySGTFZSRNAOIJPF-UHFFFAOYSA-N
XLogP4.24
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione
CID 2987560
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766
1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-(2-phenylethyl)purine-2,6-dione
CID 665979
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 4113164
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 5160964
8-[(4-ethylpiperazin-1-yl)methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4889712
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 5102128
4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide
CID 121370462
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

Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 16619021) is 8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O.
What is the InChIKey of 8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is SGTFZSRNAOIJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O2/c1-31-25-24(26(35)32(2)27(31)36)34(16-20-8-9-21(28)15-22(20)29)23(30-25)17-33-12-10-19(11-13-33)14-18-6-4-3-5-7-18/h3-9,15,19H,10-14,16-17H2,1-2H3.
What are the key properties of 8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 526.47 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 16619021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).