7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

C15H20N6O2 — CID 10286460

IUPAC7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H20N6O2/c1-4-5-8-21-11-12(18(2)15(23)19(3)13(11)22)17-14(21)20-9-6-16-7-10-20/h16H,6-10H2,1-3H3
InChIKeyJUSIGURQRFKQKK-UHFFFAOYSA-N
MW316.37 g/mol
LogP-1.13
Rot. Bonds2

About 7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 10286460) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID10286460
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H20N6O2/c1-4-5-8-21-11-12(18(2)15(23)19(3)13(11)22)17-14(21)20-9-6-16-7-10-20/h16H,6-10H2,1-3H3
InChIKeyJUSIGURQRFKQKK-UHFFFAOYSA-N
XLogP-1.13
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 5-1.13
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 7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (CID 10286460) is 7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is JUSIGURQRFKQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-4-5-8-21-11-12(18(2)15(23)19(3)13(11)22)17-14(21)20-9-6-16-7-10-20/h16H,6-10H2,1-3H3.
What are the key properties of 7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 316.37 g/mol, XLogP of -1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 10286460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).