8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one

C24H26N6OS — CID 135507265

IUPAC8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one
SMILESNC1CCCN(c2nc3nc(SCc4ccccc4)[nH]c(=O)c3n2Cc2ccccc2)C1
InChIInChI=1S/C24H26N6OS/c25-19-12-7-13-29(15-19)24-27-21-20(30(24)14-17-8-3-1-4-9-17)22(31)28-23(26-21)32-16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16,25H2,(H,26,28,31)
InChIKeyVVQBWJDXSJIAQV-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.39
Rot. Bonds6

About 8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one

8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one (PubChem CID 135507265) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one
PubChem CID135507265
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one
SMILESNC1CCCN(c2nc3nc(SCc4ccccc4)[nH]c(=O)c3n2Cc2ccccc2)C1
InChIInChI=1S/C24H26N6OS/c25-19-12-7-13-29(15-19)24-27-21-20(30(24)14-17-8-3-1-4-9-17)22(31)28-23(26-21)32-16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16,25H2,(H,26,28,31)
InChIKeyVVQBWJDXSJIAQV-UHFFFAOYSA-N
XLogP3.39
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one (CID 135507265) is 8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one is NC1CCCN(c2nc3nc(SCc4ccccc4)[nH]c(=O)c3n2Cc2ccccc2)C1.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one?
The InChIKey is VVQBWJDXSJIAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c25-19-12-7-13-29(15-19)24-27-21-20(30(24)14-17-8-3-1-4-9-17)22(31)28-23(26-21)32-16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16,25H2,(H,26,28,31).
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one?
8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one has a molecular weight of 446.58 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one is sourced from PubChem (CID 135507265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).