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

C21H28Cl2N6O2 — CID 118724635

IUPAC7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIInChI=1S/C21H27ClN6O2.ClH/c1-24-19-18(20(29)25(2)21(24)30)28(15-23-19)9-4-3-8-26-10-12-27(13-11-26)17-7-5-6-16(22)14-17;/h5-7,14-15H,3-4,8-13H2,1-2H3;1H
InChIKeyCIYYZIMGBLFERV-UHFFFAOYSA-N
MW467.40 g/mol
LogP2.11
Rot. Bonds6

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

7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 118724635) has the molecular formula C21H28Cl2N6O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID118724635
Molecular FormulaC21H28Cl2N6O2
Molecular Weight467.40 g/mol
Exact Mass466.17
IUPAC Name7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIInChI=1S/C21H27ClN6O2.ClH/c1-24-19-18(20(29)25(2)21(24)30)28(15-23-19)9-4-3-8-26-10-12-27(13-11-26)17-7-5-6-16(22)14-17;/h5-7,14-15H,3-4,8-13H2,1-2H3;1H
InChIKeyCIYYZIMGBLFERV-UHFFFAOYSA-N
XLogP2.11
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride with MolForge

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Related Compounds

Arofylline
CID 166553
Kmup 1
CID 10453764
2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one
CID 135445239
2-anilino-9-[4-(1-piperidyl)butyl]-1H-purin-6-one
CID 135476564
2-anilino-9-[4-[4-(1-piperidyl)-1-piperidyl]butyl]-1H-purin-6-one
CID 135476603
7-(2-Chlorobenzyl)-1,3-Dimethyl-8-Piperazin-1-Yl-3,7-Dihydro-1h-Purine-2,6-Dione
CID 979136
Pyrimido(2,1-f)purine-2,4(1H,3H)-dione, 6,7,8,9-tetrahydro-1,3-dimethyl-9-(4-(4-phenyl-1-piperazinyl)butyl)-
CID 3073449
Pyrimido(2,1-f)purine-2,4,8(1H,3H,9H)-trione, 1,3-dimethyl-9-(3-(4-phenyl-1-piperazinyl)propyl)-
CID 3074872
7-(4-chlorobenzyl)-1,3-dimethyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 986261
7-(2-chlorobenzyl)-3-methyl-8-(3-methylpiperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 3156041
3-[(4-Chlorophenyl)methyl]-7-Ethyl-Purine-2,6-Dione
CID 112499930
1-(2,4-Dichloro-benzyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
CID 681798

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 118724635) is 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2CCCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O.
What is the InChIKey of 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is CIYYZIMGBLFERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O2.ClH/c1-24-19-18(20(29)25(2)21(24)30)28(15-23-19)9-4-3-8-26-10-12-27(13-11-26)17-7-5-6-16(22)14-17;/h5-7,14-15H,3-4,8-13H2,1-2H3;1H.
What are the key properties of 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 467.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 118724635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).