2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione

C17H21N7O2 — CID 71203758

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2nc3n(c(=O)c21)CC(=O)N3C
InChIInChI=1S/C17H21N7O2/c1-3-4-8-23-13-14(20-17(23)22-7-5-6-11(18)9-22)19-16-21(2)12(25)10-24(16)15(13)26/h11H,5-10,18H2,1-2H3/t11-/m1/s1
InChIKeyPPMZXTYNICRHMC-LLVKDONJSA-N
MW355.40 g/mol
LogP-0.48
Rot. Bonds2

About 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione

2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione (PubChem CID 71203758) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione
PubChem CID71203758
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2nc3n(c(=O)c21)CC(=O)N3C
InChIInChI=1S/C17H21N7O2/c1-3-4-8-23-13-14(20-17(23)22-7-5-6-11(18)9-22)19-16-21(2)12(25)10-24(16)15(13)26/h11H,5-10,18H2,1-2H3/t11-/m1/s1
InChIKeyPPMZXTYNICRHMC-LLVKDONJSA-N
XLogP-0.48
TPSA102.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 5-0.48
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 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione (CID 71203758) is 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione is CC#CCn1c(N2CCC[C@@H](N)C2)nc2nc3n(c(=O)c21)CC(=O)N3C.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione?
The InChIKey is PPMZXTYNICRHMC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-3-4-8-23-13-14(20-17(23)22-7-5-6-11(18)9-22)19-16-21(2)12(25)10-24(16)15(13)26/h11H,5-10,18H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione?
2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione has a molecular weight of 355.40 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione is sourced from PubChem (CID 71203758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).