8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1,3-dimethylpurine-2,6-dione

C16H22N6O2 — CID 24750280

IUPAC8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1,3-dimethylpurine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H22N6O2/c1-4-5-9-22-12-13(19(2)16(24)20(3)14(12)23)18-15(22)21-8-6-7-11(17)10-21/h11H,6-10,17H2,1-3H3
InChIKeyQMYNNIQBGKLJNX-UHFFFAOYSA-N
MW330.39 g/mol
LogP-0.62
Rot. Bonds2

About 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1,3-dimethylpurine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1,3-dimethylpurine-2,6-dione (PubChem CID 24750280) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1,3-dimethylpurine-2,6-dione
PubChem CID24750280
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1,3-dimethylpurine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H22N6O2/c1-4-5-9-22-12-13(19(2)16(24)20(3)14(12)23)18-15(22)21-8-6-7-11(17)10-21/h11H,6-10,17H2,1-3H3
InChIKeyQMYNNIQBGKLJNX-UHFFFAOYSA-N
XLogP-0.62
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1,3-dimethylpurine-2,6-dione (CID 24750280) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1,3-dimethylpurine-2,6-dione is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is QMYNNIQBGKLJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-4-5-9-22-12-13(19(2)16(24)20(3)14(12)23)18-15(22)21-8-6-7-11(17)10-21/h11H,6-10,17H2,1-3H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1,3-dimethylpurine-2,6-dione?
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 330.39 g/mol, XLogP of -0.62, 2 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-but-2-ynyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 24750280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).