7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione

C25H28N6O2 — CID 58890734

IUPAC7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN[C@@H](Cc4ccccc4)C3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C25H28N6O2/c1-28-22-21(23(32)29(2)25(28)33)31(16-19-11-7-4-8-12-19)24(27-22)30-14-13-26-20(17-30)15-18-9-5-3-6-10-18/h3-12,20,26H,13-17H2,1-2H3/t20-/m0/s1
InChIKeyANTRLZZSHHSNLE-FQEVSTJZSA-N
MW444.54 g/mol
LogP1.50
Rot. Bonds5

About 7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione

7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 58890734) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID58890734
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN[C@@H](Cc4ccccc4)C3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C25H28N6O2/c1-28-22-21(23(32)29(2)25(28)33)31(16-19-11-7-4-8-12-19)24(27-22)30-14-13-26-20(17-30)15-18-9-5-3-6-10-18/h3-12,20,26H,13-17H2,1-2H3/t20-/m0/s1
InChIKeyANTRLZZSHHSNLE-FQEVSTJZSA-N
XLogP1.50
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 23083655
7-benzyl-1,3-dimethyl-8-[3-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 23083673
7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione
CID 58890749
7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione
CID 10157597
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 4747355
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate
CID 69136344
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 157165885

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione (CID 58890734) is 7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN[C@@H](Cc4ccccc4)C3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ANTRLZZSHHSNLE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-28-22-21(23(32)29(2)25(28)33)31(16-19-11-7-4-8-12-19)24(27-22)30-14-13-26-20(17-30)15-18-9-5-3-6-10-18/h3-12,20,26H,13-17H2,1-2H3/t20-/m0/s1.
What are the key properties of 7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 444.54 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[(3S)-3-benzylpiperazin-1-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 58890734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).