8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione

C24H28N8O2S — CID 5159730

IUPAC8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione
SMILESCc1ccnc(SCCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C24H28N8O2S/c1-17-8-9-25-22(26-17)35-15-14-32-19-20(29(2)24(34)28-21(19)33)27-23(32)31-12-10-30(11-13-31)16-18-6-4-3-5-7-18/h3-9H,10-16H2,1-2H3,(H,28,33,34)
InChIKeyGGQJGPCPSPBMKG-UHFFFAOYSA-N
MW492.61 g/mol
LogP1.64
Rot. Bonds7

About 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione

8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione (PubChem CID 5159730) 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-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione
PubChem CID5159730
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione
SMILESCc1ccnc(SCCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C24H28N8O2S/c1-17-8-9-25-22(26-17)35-15-14-32-19-20(29(2)24(34)28-21(19)33)27-23(32)31-12-10-30(11-13-31)16-18-6-4-3-5-7-18/h3-9H,10-16H2,1-2H3,(H,28,33,34)
InChIKeyGGQJGPCPSPBMKG-UHFFFAOYSA-N
XLogP1.64
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione?
The IUPAC name of 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione (CID 5159730) is 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione.
What is the SMILES notation for 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione?
The canonical SMILES for 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione is Cc1ccnc(SCCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1.
What is the InChIKey of 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione?
The InChIKey is GGQJGPCPSPBMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-17-8-9-25-22(26-17)35-15-14-32-19-20(29(2)24(34)28-21(19)33)27-23(32)31-12-10-30(11-13-31)16-18-6-4-3-5-7-18/h3-9H,10-16H2,1-2H3,(H,28,33,34).
What are the key properties of 8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione?
8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione has a molecular weight of 492.61 g/mol, XLogP of 1.64, 7 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-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione is sourced from PubChem (CID 5159730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).