7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one

C18H19N7O2 — CID 23085312

IUPAC7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one
SMILESCC#CCn1c(=O)n(-c2ccc(=O)[nH]c2)c2ncnc(N3CCNCC3)c21
InChIInChI=1S/C18H19N7O2/c1-2-3-8-24-15-16(23-9-6-19-7-10-23)21-12-22-17(15)25(18(24)27)13-4-5-14(26)20-11-13/h4-5,11-12,19H,6-10H2,1H3,(H,20,26)
InChIKeyBLYJWHOEQUPOKU-UHFFFAOYSA-N
MW365.40 g/mol
LogP-0.30
Rot. Bonds3

About 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one

7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one (PubChem CID 23085312) has the molecular formula C18H19N7O2 and a molecular weight of 365.40 g/mol. Its IUPAC name is 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one.

Molecular Properties

Compound Name7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one
PubChem CID23085312
Molecular FormulaC18H19N7O2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Name7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one
SMILESCC#CCn1c(=O)n(-c2ccc(=O)[nH]c2)c2ncnc(N3CCNCC3)c21
InChIInChI=1S/C18H19N7O2/c1-2-3-8-24-15-16(23-9-6-19-7-10-23)21-12-22-17(15)25(18(24)27)13-4-5-14(26)20-11-13/h4-5,11-12,19H,6-10H2,1H3,(H,20,26)
InChIKeyBLYJWHOEQUPOKU-UHFFFAOYSA-N
XLogP-0.30
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
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 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one?
The IUPAC name of 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one (CID 23085312) is 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one.
What is the SMILES notation for 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one?
The canonical SMILES for 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one is CC#CCn1c(=O)n(-c2ccc(=O)[nH]c2)c2ncnc(N3CCNCC3)c21.
What is the InChIKey of 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one?
The InChIKey is BLYJWHOEQUPOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2/c1-2-3-8-24-15-16(23-9-6-19-7-10-23)21-12-22-17(15)25(18(24)27)13-4-5-14(26)20-11-13/h4-5,11-12,19H,6-10H2,1H3,(H,20,26).
What are the key properties of 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one?
7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one has a molecular weight of 365.40 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one is sourced from PubChem (CID 23085312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).