7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C25H26Cl2FN6O2+ — CID 73282307

IUPAC7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CN3CCN(c4ccc(F)cc4)CC3)=[N+]2Cc2c(Cl)cccc2Cl)N(C)C1=O
InChIInChI=1S/C25H26Cl2FN6O2/c1-30-23-22(24(35)31(2)25(30)36)34(14-18-19(26)4-3-5-20(18)27)21(29-23)15-32-10-12-33(13-11-32)17-8-6-16(28)7-9-17/h3-9,22H,10-15H2,1-2H3/q+1
InChIKeyOGXMCFMQXIMTEY-UHFFFAOYSA-N
MW532.43 g/mol
LogP3.17
Rot. Bonds5

About 7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 73282307) has the molecular formula C25H26Cl2FN6O2+ and a molecular weight of 532.43 g/mol. Its IUPAC name is 7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID73282307
Molecular FormulaC25H26Cl2FN6O2+
Molecular Weight532.43 g/mol
Exact Mass531.15
IUPAC Name7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CN3CCN(c4ccc(F)cc4)CC3)=[N+]2Cc2c(Cl)cccc2Cl)N(C)C1=O
InChIInChI=1S/C25H26Cl2FN6O2/c1-30-23-22(24(35)31(2)25(30)36)34(14-18-19(26)4-3-5-20(18)27)21(29-23)15-32-10-12-33(13-11-32)17-8-6-16(28)7-9-17/h3-9,22H,10-15H2,1-2H3/q+1
InChIKeyOGXMCFMQXIMTEY-UHFFFAOYSA-N
XLogP3.17
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione 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-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73282319
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78203372
1,3-dimethyl-7-(2-methylpropyl)-8-[(4-phenylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78346148
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74738460
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78326825
7-(2-methoxyethyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203388
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74722862
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74579464
ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74742689
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74580070
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 74730914
1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 782911

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 73282307) is 7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(CN3CCN(c4ccc(F)cc4)CC3)=[N+]2Cc2c(Cl)cccc2Cl)N(C)C1=O.
What is the InChIKey of 7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is OGXMCFMQXIMTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN6O2/c1-30-23-22(24(35)31(2)25(30)36)34(14-18-19(26)4-3-5-20(18)27)21(29-23)15-32-10-12-33(13-11-32)17-8-6-16(28)7-9-17/h3-9,22H,10-15H2,1-2H3/q+1.
What are the key properties of 7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 532.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73282307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).