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

C29H30N8O2S — CID 4310241

IUPAC8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(c3ccccc3)c3ccccc3)CC1)n2CCSc1ncccn1
InChIInChI=1S/C29H30N8O2S/c1-34-25-24(26(38)33-29(34)39)37(19-20-40-27-30-13-8-14-31-27)28(32-25)36-17-15-35(16-18-36)23(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,23H,15-20H2,1H3,(H,33,38,39)
InChIKeyJZINXHDNTFQTHE-UHFFFAOYSA-N
MW554.68 g/mol
LogP2.92
Rot. Bonds8

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

8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (PubChem CID 4310241) has the molecular formula C29H30N8O2S and a molecular weight of 554.68 g/mol. Its IUPAC name is 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
PubChem CID4310241
Molecular FormulaC29H30N8O2S
Molecular Weight554.68 g/mol
Exact Mass554.22
IUPAC Name8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(c3ccccc3)c3ccccc3)CC1)n2CCSc1ncccn1
InChIInChI=1S/C29H30N8O2S/c1-34-25-24(26(38)33-29(34)39)37(19-20-40-27-30-13-8-14-31-27)28(32-25)36-17-15-35(16-18-36)23(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,23H,15-20H2,1H3,(H,33,38,39)
InChIKeyJZINXHDNTFQTHE-UHFFFAOYSA-N
XLogP2.92
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione with MolForge

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Related Compounds

8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 4283087
3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 7008372
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3592938
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione
CID 44893581
7-(2-hydroxy-2-phenylethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3159078
3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione
CID 7011867
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
CID 4534634
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 7120114
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The IUPAC name of 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (CID 4310241) is 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.
What is the SMILES notation for 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The canonical SMILES for 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(c3ccccc3)c3ccccc3)CC1)n2CCSc1ncccn1.
What is the InChIKey of 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The InChIKey is JZINXHDNTFQTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2S/c1-34-25-24(26(38)33-29(34)39)37(19-20-40-27-30-13-8-14-31-27)28(32-25)36-17-15-35(16-18-36)23(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,23H,15-20H2,1H3,(H,33,38,39).
What are the key properties of 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione has a molecular weight of 554.68 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is sourced from PubChem (CID 4310241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).