7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one

C19H20N6O2 — CID 141082676

IUPAC7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3)[nH]c(=O)c21
InChIInChI=1S/C19H20N6O2/c1-2-3-11-25-15-16(22-19(25)24-12-9-20-10-13-24)21-18(23-17(15)26)27-14-7-5-4-6-8-14/h4-8,20H,9-13H2,1H3,(H,21,23,26)
InChIKeyZKUAAKACVCQKNU-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.34
Rot. Bonds4

About 7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one

7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one (PubChem CID 141082676) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one.

Molecular Properties

Compound Name7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one
PubChem CID141082676
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3)[nH]c(=O)c21
InChIInChI=1S/C19H20N6O2/c1-2-3-11-25-15-16(22-19(25)24-12-9-20-10-13-24)21-18(23-17(15)26)27-14-7-5-4-6-8-14/h4-8,20H,9-13H2,1H3,(H,21,23,26)
InChIKeyZKUAAKACVCQKNU-UHFFFAOYSA-N
XLogP1.34
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one?
The IUPAC name of 7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one (CID 141082676) is 7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one.
What is the SMILES notation for 7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one?
The canonical SMILES for 7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3)[nH]c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one?
The InChIKey is ZKUAAKACVCQKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-2-3-11-25-15-16(22-19(25)24-12-9-20-10-13-24)21-18(23-17(15)26)27-14-7-5-4-6-8-14/h4-8,20H,9-13H2,1H3,(H,21,23,26).
What are the key properties of 7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one?
7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one has a molecular weight of 364.41 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one is sourced from PubChem (CID 141082676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).