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

C27H33N6O2+ — CID 74580070

IUPAC8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCc1ccccc1C[N+]1=C(CN2CCN(Cc3ccccc3)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C27H33N6O2/c1-20-9-7-8-12-22(20)18-33-23(28-25-24(33)26(34)30(3)27(35)29(25)2)19-32-15-13-31(14-16-32)17-21-10-5-4-6-11-21/h4-12,24H,13-19H2,1-3H3/q+1
InChIKeyNAKBJSPKILKGCP-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.03
Rot. Bonds6

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

8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 74580070) has the molecular formula C27H33N6O2+ and a molecular weight of 473.60 g/mol. Its IUPAC name is 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID74580070
Molecular FormulaC27H33N6O2+
Molecular Weight473.60 g/mol
Exact Mass473.27
IUPAC Name8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCc1ccccc1C[N+]1=C(CN2CCN(Cc3ccccc3)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C27H33N6O2/c1-20-9-7-8-12-22(20)18-33-23(28-25-24(33)26(34)30(3)27(35)29(25)2)19-32-15-13-31(14-16-32)17-21-10-5-4-6-11-21/h4-12,24H,13-19H2,1-3H3/q+1
InChIKeyNAKBJSPKILKGCP-UHFFFAOYSA-N
XLogP2.03
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74722862
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74707990
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029
ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74742689
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74738460
7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203221
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-[[1,3-dimethyl-2,6-dioxo-7-(2-phenylethyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74732338
1,3-dimethyl-7-(2-methylpropyl)-8-[(4-phenylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78346148
methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 78203276
1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
CID 74740376
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

Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (CID 74580070) is 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is Cc1ccccc1C[N+]1=C(CN2CCN(Cc3ccccc3)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is NAKBJSPKILKGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N6O2/c1-20-9-7-8-12-22(20)18-33-23(28-25-24(33)26(34)30(3)27(35)29(25)2)19-32-15-13-31(14-16-32)17-21-10-5-4-6-11-21/h4-12,24H,13-19H2,1-3H3/q+1.
What are the key properties of 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 473.60 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74580070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).