7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione

C22H27N7O2S — CID 4892268

IUPAC7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione
SMILESCC1CC(C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H27N7O2S/c1-13-10-14(2)12-28(11-13)21-25-18-17(19(30)26-22(31)27(18)3)29(21)8-9-32-20-23-15-6-4-5-7-16(15)24-20/h4-7,13-14H,8-12H2,1-3H3,(H,23,24)(H,26,30,31)
InChIKeyMZEMIHPLVJTRQT-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.57
Rot. Bonds5

About 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione

7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione (PubChem CID 4892268) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione
PubChem CID4892268
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Name7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione
SMILESCC1CC(C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H27N7O2S/c1-13-10-14(2)12-28(11-13)21-25-18-17(19(30)26-22(31)27(18)3)29(21)8-9-32-20-23-15-6-4-5-7-16(15)24-20/h4-7,13-14H,8-12H2,1-3H3,(H,23,24)(H,26,30,31)
InChIKeyMZEMIHPLVJTRQT-UHFFFAOYSA-N
XLogP2.57
TPSA104.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione
CID 41299976
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1394969
7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione
CID 3120030
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479
8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 6998161
8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3157419
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3876209
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
CID 25339931
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
CID 41106078
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 25305633
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione
CID 7011867

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione (CID 4892268) is 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione is CC1CC(C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3[nH]2)C1.
What is the InChIKey of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione?
The InChIKey is MZEMIHPLVJTRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S/c1-13-10-14(2)12-28(11-13)21-25-18-17(19(30)26-22(31)27(18)3)29(21)8-9-32-20-23-15-6-4-5-7-16(15)24-20/h4-7,13-14H,8-12H2,1-3H3,(H,23,24)(H,26,30,31).
What are the key properties of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione?
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione has a molecular weight of 453.57 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 4892268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).