7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione

C20H23N7O2S — CID 1081560

IUPAC7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C20H23N7O2S/c1-25-16-15(17(28)24-20(25)29)27(19(23-16)26-9-5-2-6-10-26)11-12-30-18-21-13-7-3-4-8-14(13)22-18/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,21,22)(H,24,28,29)
InChIKeyPXVHOYWIFUXTHQ-UHFFFAOYSA-N
MW425.52 g/mol
LogP2.08
Rot. Bonds5

About 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione

7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 1081560) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
PubChem CID1081560
Molecular FormulaC20H23N7O2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C20H23N7O2S/c1-25-16-15(17(28)24-20(25)29)27(19(23-16)26-9-5-2-6-10-26)11-12-30-18-21-13-7-3-4-8-14(13)22-18/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,21,22)(H,24,28,29)
InChIKeyPXVHOYWIFUXTHQ-UHFFFAOYSA-N
XLogP2.08
TPSA104.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione with MolForge

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Related Compounds

K-604
CID 9892288
7-(2-((1H-benzo[d]imidazol-2-yl)thio)ethyl)-8-(benzyl(methyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 663276
2-(4-(2-((1H-Benzo[d]imidazol-2-yl)thio)ethyl)piperazin-1-yl)-N-(6-methyl-2,4-bis(methylthio)pyridin-3-yl)acetamide hydrochloride
CID 10256727
8-(1~{H}-benzimidazol-2-ylmethyl)-3-cyclopropyl-7-(phenylmethyl)purine-2,6-dione
CID 122506014
8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione
CID 134262452
1,3,7-Trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione
CID 649223
3-Methyl-7-[2-methyl-3-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-propyl]-8-(4-methyl-piperidin-1-yl)-3,7-dihydro-purine-2,6-dione
CID 4554732
Theophylline, 8-(4-(2-benzimidazolyl)butyl)-
CID 73250
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
3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-(pyrimidin-2-ylthio)ethyl)-1H-purine-2,6(3H,7H)-dione
CID 1397951
1,3-Dimethyl-8-(4-methylpiperazin-1-yl)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
CID 3851909

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione (CID 1081560) is 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCSc1nc2ccccc2[nH]1.
What is the InChIKey of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is PXVHOYWIFUXTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-25-16-15(17(28)24-20(25)29)27(19(23-16)26-9-5-2-6-10-26)11-12-30-18-21-13-7-3-4-8-14(13)22-18/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,21,22)(H,24,28,29).
What are the key properties of 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 425.52 g/mol, XLogP of 2.08, 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]-3-methyl-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 1081560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).