8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

C29H29ClN6O2 — CID 4113164

IUPAC8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C29H29ClN6O2/c1-32-27-26(28(37)33(2)29(32)38)36(18-21-9-5-8-20-7-3-4-12-24(20)21)25(31-27)19-34-13-15-35(16-14-34)23-11-6-10-22(30)17-23/h3-12,17H,13-16,18-19H2,1-2H3
InChIKeyUHXZHDDBWPEXQU-UHFFFAOYSA-N
MW529.04 g/mol
LogP3.61
Rot. Bonds5

About 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (PubChem CID 4113164) has the molecular formula C29H29ClN6O2 and a molecular weight of 529.04 g/mol. Its IUPAC name is 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
PubChem CID4113164
Molecular FormulaC29H29ClN6O2
Molecular Weight529.04 g/mol
Exact Mass528.20
IUPAC Name8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C29H29ClN6O2/c1-32-27-26(28(37)33(2)29(32)38)36(18-21-9-5-8-20-7-3-4-12-24(20)21)25(31-27)19-34-13-15-35(16-14-34)23-11-6-10-22(30)17-23/h3-12,17H,13-16,18-19H2,1-2H3
InChIKeyUHXZHDDBWPEXQU-UHFFFAOYSA-N
XLogP3.61
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.04
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione with MolForge

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Related Compounds

8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766
7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 16618984
1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 82018565
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-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4589910
8-[(4-ethylpiperazin-1-yl)methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4889712
8-[(4-benzylpiperidin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 16619021
8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 23799247
7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 118724648
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
CID 1257961
4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]-N-ethylpiperazine-1-carboxamide
CID 121370462
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3243067

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (CID 4113164) is 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2Cc2cccc3ccccc23)n(C)c1=O.
What is the InChIKey of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The InChIKey is UHXZHDDBWPEXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O2/c1-32-27-26(28(37)33(2)29(32)38)36(18-21-9-5-8-20-7-3-4-12-24(20)21)25(31-27)19-34-13-15-35(16-14-34)23-11-6-10-22(30)17-23/h3-12,17H,13-16,18-19H2,1-2H3.
What are the key properties of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione has a molecular weight of 529.04 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 4113164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).