8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride

C19H25ClN6OS — CID 68858797

IUPAC8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride
SMILESCSc1nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c(=O)n1C.Cl
InChIInChI=1S/C19H24N6OS.ClH/c1-23-17(26)15-16(22-19(23)27-2)21-18(24-10-6-9-14(20)12-24)25(15)11-13-7-4-3-5-8-13;/h3-5,7-8,14H,6,9-12,20H2,1-2H3;1H
InChIKeySHTXEPKRVLXELJ-UHFFFAOYSA-N
MW420.97 g/mol
LogP2.25
Rot. Bonds4

About 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride

8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride (PubChem CID 68858797) has the molecular formula C19H25ClN6OS and a molecular weight of 420.97 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride
PubChem CID68858797
Molecular FormulaC19H25ClN6OS
Molecular Weight420.97 g/mol
Exact Mass420.15
IUPAC Name8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride
SMILESCSc1nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c(=O)n1C.Cl
InChIInChI=1S/C19H24N6OS.ClH/c1-23-17(26)15-16(22-19(23)27-2)21-18(24-10-6-9-14(20)12-24)25(15)11-13-7-4-3-5-8-13;/h3-5,7-8,14H,6,9-12,20H2,1-2H3;1H
InChIKeySHTXEPKRVLXELJ-UHFFFAOYSA-N
XLogP2.25
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride (CID 68858797) is 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride is CSc1nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c(=O)n1C.Cl.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride?
The InChIKey is SHTXEPKRVLXELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS.ClH/c1-23-17(26)15-16(22-19(23)27-2)21-18(24-10-6-9-14(20)12-24)25(15)11-13-7-4-3-5-8-13;/h3-5,7-8,14H,6,9-12,20H2,1-2H3;1H.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride?
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride has a molecular weight of 420.97 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride is sourced from PubChem (CID 68858797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).