3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione

C23H28N6O3 — CID 22029935

IUPAC3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C23H28N6O3/c1-16(2)9-12-28-19-20(25-22(28)27-13-10-24-11-14-27)26(3)23(32)29(21(19)31)15-18(30)17-7-5-4-6-8-17/h4-9,24H,10-15H2,1-3H3
InChIKeyVTBCDFFCSOSWSW-UHFFFAOYSA-N
MW436.52 g/mol
LogP1.16
Rot. Bonds6

About 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione

3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 22029935) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID22029935
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C23H28N6O3/c1-16(2)9-12-28-19-20(25-22(28)27-13-10-24-11-14-27)26(3)23(32)29(21(19)31)15-18(30)17-7-5-4-6-8-17/h4-9,24H,10-15H2,1-3H3
InChIKeyVTBCDFFCSOSWSW-UHFFFAOYSA-N
XLogP1.16
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione (CID 22029935) is 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione is CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.
What is the InChIKey of 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is VTBCDFFCSOSWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-16(2)9-12-28-19-20(25-22(28)27-13-10-24-11-14-27)26(3)23(32)29(21(19)31)15-18(30)17-7-5-4-6-8-17/h4-9,24H,10-15H2,1-3H3.
What are the key properties of 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione?
3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 436.52 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 22029935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).