8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione

C17H24N6O2 — CID 57498953

IUPAC8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione
SMILESCCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H24N6O2/c1-4-5-6-10-23-13-14(20(2)17(25)21(3)15(13)24)19-16(23)22-9-7-8-12(18)11-22/h12H,4,7-11,18H2,1-3H3
InChIKeySHOVYNLSKXOWQI-UHFFFAOYSA-N
MW344.42 g/mol
LogP-0.23
Rot. Bonds2

About 8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione

8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione (PubChem CID 57498953) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione
PubChem CID57498953
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione
SMILESCCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H24N6O2/c1-4-5-6-10-23-13-14(20(2)17(25)21(3)15(13)24)19-16(23)22-9-7-8-12(18)11-22/h12H,4,7-11,18H2,1-3H3
InChIKeySHOVYNLSKXOWQI-UHFFFAOYSA-N
XLogP-0.23
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(3-aminopiperidin-1-yl)-7-hex-2-enyl-1,3-dimethylpurine-2,6-dione
CID 66724021
8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione
CID 90809123
8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22508570
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 57499262
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 57499233
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione
CID 174991110
4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile
CID 174991345
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-prop-2-ynylpurine-2,6-dione
CID 57498933
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 68859934

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione (CID 57498953) is 8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione is CCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione?
The InChIKey is SHOVYNLSKXOWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-4-5-6-10-23-13-14(20(2)17(25)21(3)15(13)24)19-16(23)22-9-7-8-12(18)11-22/h12H,4,7-11,18H2,1-3H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione?
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione has a molecular weight of 344.42 g/mol, XLogP of -0.23, 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)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione is sourced from PubChem (CID 57498953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).