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

C22H24N8O2S — CID 1397951

IUPAC3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2CCSc1ncccn1
InChIInChI=1S/C22H24N8O2S/c1-27-18-17(19(31)26-22(27)32)30(14-15-33-20-23-8-5-9-24-20)21(25-18)29-12-10-28(11-13-29)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,26,31,32)
InChIKeyNYQQSCMBAWOKFL-UHFFFAOYSA-N
MW464.56 g/mol
LogP1.33
Rot. Bonds6

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

3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (PubChem CID 1397951) has the molecular formula C22H24N8O2S and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
PubChem CID1397951
Molecular FormulaC22H24N8O2S
Molecular Weight464.56 g/mol
Exact Mass464.17
IUPAC Name3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2CCSc1ncccn1
InChIInChI=1S/C22H24N8O2S/c1-27-18-17(19(31)26-22(27)32)30(14-15-33-20-23-8-5-9-24-20)21(25-18)29-12-10-28(11-13-29)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,26,31,32)
InChIKeyNYQQSCMBAWOKFL-UHFFFAOYSA-N
XLogP1.33
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1,3,7-Trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione
CID 649223
1,2,3,9-Tetrahydro-1,3-dimethyl-8-((2-pyridinylmethyl)thio)-2-thioxo-6H-purin-6-one
CID 97098
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-methylpyrimidin-2-yl)acetamide
CID 4880453
3-Butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione
CID 9464177
3-Methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 664502
2-((7-ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)-N-phenylacetamide
CID 1071239
1,3-Dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
CID 3851909
3,7-Dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
CID 255753
2-(1,3-dimethyl-2,6-dioxo-7-purinyl)-N-(phenylmethyl)-N-(2-pyridinyl)acetamide
CID 648426
N-(4-(4-(2-(tert-Butyl)-6-methylpyrimidin-4-yl)piperazin-1-yl)butyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 117870490
7-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-(1-piperidinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1081560
N-(2-Piperidin-1-yl-phenyl)-2-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetamide
CID 645897

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (CID 1397951) is 3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2CCSc1ncccn1.
What is the InChIKey of 3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The InChIKey is NYQQSCMBAWOKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2S/c1-27-18-17(19(31)26-22(27)32)30(14-15-33-20-23-8-5-9-24-20)21(25-18)29-12-10-28(11-13-29)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,26,31,32).
What are the key properties of 3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione has a molecular weight of 464.56 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is sourced from PubChem (CID 1397951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).