7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione

C17H20N6O2 — CID 679638

IUPAC7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1ccccc1
InChIInChI=1S/C17H20N6O2/c1-21-14-13(15(24)20-17(21)25)23(11-12-5-3-2-4-6-12)16(19-14)22-9-7-18-8-10-22/h2-6,18H,7-11H2,1H3,(H,20,24,25)
InChIKeyOSWQQKHGTFZUND-UHFFFAOYSA-N
MW340.39 g/mol
LogP-0.12
Rot. Bonds3

About 7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione

7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 679638) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID679638
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1ccccc1
InChIInChI=1S/C17H20N6O2/c1-21-14-13(15(24)20-17(21)25)23(11-12-5-3-2-4-6-12)16(19-14)22-9-7-18-8-10-22/h2-6,18H,7-11H2,1H3,(H,20,24,25)
InChIKeyOSWQQKHGTFZUND-UHFFFAOYSA-N
XLogP-0.12
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
Etc-159
CID 86280523
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
1,3-Diethyl-8-phenylxanthine
CID 1328
Flufylline
CID 71255

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione (CID 679638) is 7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is OSWQQKHGTFZUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-21-14-13(15(24)20-17(21)25)23(11-12-5-3-2-4-6-12)16(19-14)22-9-7-18-8-10-22/h2-6,18H,7-11H2,1H3,(H,20,24,25).
What are the key properties of 7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 340.39 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 679638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).