bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride

C39H51Cl3N12O4 — CID 158526882

IUPACbis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride
SMILESC.Cl.Cn1c(=O)c2c(ncn2CCN2CCN(c3ccccc3Cl)CC2)n(C)c1=O.Cn1c(=O)c2c(ncn2CCN2CCN(c3ccccc3Cl)CC2)n(C)c1=O
InChIInChI=1S/2C19H23ClN6O2.CH4.ClH/c2*1-22-17-16(18(27)23(2)19(22)28)26(13-21-17)12-9-24-7-10-25(11-8-24)15-6-4-3-5-14(15)20;;/h2*3-6,13H,7-12H2,1-2H3;1H4;1H
InChIKeyXENWYZKYKYAWQG-UHFFFAOYSA-N
MW858.28 g/mol
LogP2.88
Rot. Bonds8

About bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride

bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride (PubChem CID 158526882) has the molecular formula C39H51Cl3N12O4 and a molecular weight of 858.28 g/mol. Its IUPAC name is bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride.

Molecular Properties

Compound Namebis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride
PubChem CID158526882
Molecular FormulaC39H51Cl3N12O4
Molecular Weight858.28 g/mol
Exact Mass856.32
IUPAC Namebis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride
SMILESC.Cl.Cn1c(=O)c2c(ncn2CCN2CCN(c3ccccc3Cl)CC2)n(C)c1=O.Cn1c(=O)c2c(ncn2CCN2CCN(c3ccccc3Cl)CC2)n(C)c1=O
InChIInChI=1S/2C19H23ClN6O2.CH4.ClH/c2*1-22-17-16(18(27)23(2)19(22)28)26(13-21-17)12-9-24-7-10-25(11-8-24)15-6-4-3-5-14(15)20;;/h2*3-6,13H,7-12H2,1-2H3;1H4;1H
InChIKeyXENWYZKYKYAWQG-UHFFFAOYSA-N
XLogP2.88
TPSA136.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride 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-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 69053348
7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724631
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
1,3-dimethyl-7-[2-[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]ethyl]purine-2,6-dione
CID 10430235
1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide
CID 51042419
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
CID 1034600
1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione
CID 3087871
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione
CID 17395771
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559

Frequently Asked Questions

What is the IUPAC name of bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride?
The IUPAC name of bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride (CID 158526882) is bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride.
What is the SMILES notation for bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride?
The canonical SMILES for bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride is C.Cl.Cn1c(=O)c2c(ncn2CCN2CCN(c3ccccc3Cl)CC2)n(C)c1=O.Cn1c(=O)c2c(ncn2CCN2CCN(c3ccccc3Cl)CC2)n(C)c1=O.
What is the InChIKey of bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride?
The InChIKey is XENWYZKYKYAWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H23ClN6O2.CH4.ClH/c2*1-22-17-16(18(27)23(2)19(22)28)26(13-21-17)12-9-24-7-10-25(11-8-24)15-6-4-3-5-14(15)20;;/h2*3-6,13H,7-12H2,1-2H3;1H4;1H.
What are the key properties of bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride?
bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride has a molecular weight of 858.28 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride is sourced from PubChem (CID 158526882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).