1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione

C22H25N7O3S — CID 649223

IUPAC1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Sc3nc4ccccc4n3CC(=O)N3CCCCC3)n2C)n(C)c1=O
InChIInChI=1S/C22H25N7O3S/c1-25-17-18(26(2)22(32)27(3)19(17)31)24-20(25)33-21-23-14-9-5-6-10-15(14)29(21)13-16(30)28-11-7-4-8-12-28/h5-6,9-10H,4,7-8,11-13H2,1-3H3
InChIKeyXUMRWILQHXFYPK-UHFFFAOYSA-N
MW467.56 g/mol
LogP1.48
Rot. Bonds4

About 1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione

1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione (PubChem CID 649223) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione
PubChem CID649223
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC Name1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Sc3nc4ccccc4n3CC(=O)N3CCCCC3)n2C)n(C)c1=O
InChIInChI=1S/C22H25N7O3S/c1-25-17-18(26(2)22(32)27(3)19(17)31)24-20(25)33-21-23-14-9-5-6-10-15(14)29(21)13-16(30)28-11-7-4-8-12-28/h5-6,9-10H,4,7-8,11-13H2,1-3H3
InChIKeyXUMRWILQHXFYPK-UHFFFAOYSA-N
XLogP1.48
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione (CID 649223) is 1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione is Cn1c(=O)c2c(nc(Sc3nc4ccccc4n3CC(=O)N3CCCCC3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione?
The InChIKey is XUMRWILQHXFYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-25-17-18(26(2)22(32)27(3)19(17)31)24-20(25)33-21-23-14-9-5-6-10-15(14)29(21)13-16(30)28-11-7-4-8-12-28/h5-6,9-10H,4,7-8,11-13H2,1-3H3.
What are the key properties of 1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione?
1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione has a molecular weight of 467.56 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione is sourced from PubChem (CID 649223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).