8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione

C24H28N8O2S — CID 4283087

IUPAC8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCCSc1ncccn1
InChIInChI=1S/C24H28N8O2S/c1-29-20-19(21(33)28-24(29)34)32(11-6-16-35-22-25-9-5-10-26-22)23(27-20)31-14-12-30(13-15-31)17-18-7-3-2-4-8-18/h2-5,7-10H,6,11-17H2,1H3,(H,28,33,34)
InChIKeyCTTYLIXHSOOEJS-UHFFFAOYSA-N
MW492.61 g/mol
LogP1.72
Rot. Bonds8

About 8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione

8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione (PubChem CID 4283087) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is 8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
PubChem CID4283087
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCCSc1ncccn1
InChIInChI=1S/C24H28N8O2S/c1-29-20-19(21(33)28-24(29)34)32(11-6-16-35-22-25-9-5-10-26-22)23(27-20)31-14-12-30(13-15-31)17-18-7-3-2-4-8-18/h2-5,7-10H,6,11-17H2,1H3,(H,28,33,34)
InChIKeyCTTYLIXHSOOEJS-UHFFFAOYSA-N
XLogP1.72
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 7008372
8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
CID 4310241
8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
CID 4534634
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3592938
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione
CID 16618706
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
CID 6485071
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141
7-hexyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810633
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The IUPAC name of 8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione (CID 4283087) is 8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The canonical SMILES for 8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCCSc1ncccn1.
What is the InChIKey of 8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The InChIKey is CTTYLIXHSOOEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-29-20-19(21(33)28-24(29)34)32(11-6-16-35-22-25-9-5-10-26-22)23(27-20)31-14-12-30(13-15-31)17-18-7-3-2-4-8-18/h2-5,7-10H,6,11-17H2,1H3,(H,28,33,34).
What are the key properties of 8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione has a molecular weight of 492.61 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione is sourced from PubChem (CID 4283087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).