8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one

C29H37N7O — CID 68861440

IUPAC8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one
SMILESCCCCCn1c(NCc2ccccc2)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C29H37N7O/c1-2-3-10-18-35-27(37)25-26(32-28(35)31-19-22-12-6-4-7-13-22)33-29(34-17-11-16-24(30)21-34)36(25)20-23-14-8-5-9-15-23/h4-9,12-15,24H,2-3,10-11,16-21,30H2,1H3,(H,31,32)
InChIKeyLSEPJOQVNUUIFD-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.37
Rot. Bonds10

About 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one

8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one (PubChem CID 68861440) has the molecular formula C29H37N7O and a molecular weight of 499.66 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one
PubChem CID68861440
Molecular FormulaC29H37N7O
Molecular Weight499.66 g/mol
Exact Mass499.31
IUPAC Name8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one
SMILESCCCCCn1c(NCc2ccccc2)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C29H37N7O/c1-2-3-10-18-35-27(37)25-26(32-28(35)31-19-22-12-6-4-7-13-22)33-29(34-17-11-16-24(30)21-34)36(25)20-23-14-8-5-9-15-23/h4-9,12-15,24H,2-3,10-11,16-21,30H2,1H3,(H,31,32)
InChIKeyLSEPJOQVNUUIFD-UHFFFAOYSA-N
XLogP4.37
TPSA94.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one (CID 68861440) is 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one is CCCCCn1c(NCc2ccccc2)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one?
The InChIKey is LSEPJOQVNUUIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O/c1-2-3-10-18-35-27(37)25-26(32-28(35)31-19-22-12-6-4-7-13-22)33-29(34-17-11-16-24(30)21-34)36(25)20-23-14-8-5-9-15-23/h4-9,12-15,24H,2-3,10-11,16-21,30H2,1H3,(H,31,32).
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one?
8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one has a molecular weight of 499.66 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one is sourced from PubChem (CID 68861440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).