7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione

C23H34N6O2 — CID 59997015

IUPAC7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione
SMILESCNCc1nc2c(c(=O)n(CCCC[C@@H](C)N(C)C)c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C23H34N6O2/c1-17(26(3)4)11-9-10-14-28-22(30)20-21(27(5)23(28)31)25-19(15-24-2)29(20)16-18-12-7-6-8-13-18/h6-8,12-13,17,24H,9-11,14-16H2,1-5H3/t17-/m1/s1
InChIKeyKPVBTVXOIRCAHW-QGZVFWFLSA-N
MW426.57 g/mol
LogP1.78
Rot. Bonds10

About 7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione

7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione (PubChem CID 59997015) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione
PubChem CID59997015
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione
SMILESCNCc1nc2c(c(=O)n(CCCC[C@@H](C)N(C)C)c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C23H34N6O2/c1-17(26(3)4)11-9-10-14-28-22(30)20-21(27(5)23(28)31)25-19(15-24-2)29(20)16-18-12-7-6-8-13-18/h6-8,12-13,17,24H,9-11,14-16H2,1-5H3/t17-/m1/s1
InChIKeyKPVBTVXOIRCAHW-QGZVFWFLSA-N
XLogP1.78
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-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

6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate
CID 22499118
1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82464413
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione
CID 71172441
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione
CID 144789166
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
CID 3309843
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
CID 5026553
2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid
CID 82018291
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
CID 91901149

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione (CID 59997015) is 7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione is CNCc1nc2c(c(=O)n(CCCC[C@@H](C)N(C)C)c(=O)n2C)n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione?
The InChIKey is KPVBTVXOIRCAHW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-17(26(3)4)11-9-10-14-28-22(30)20-21(27(5)23(28)31)25-19(15-24-2)29(20)16-18-12-7-6-8-13-18/h6-8,12-13,17,24H,9-11,14-16H2,1-5H3/t17-/m1/s1.
What are the key properties of 7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione?
7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione has a molecular weight of 426.57 g/mol, XLogP of 1.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione is sourced from PubChem (CID 59997015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).