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

C24H32N6O2 — CID 22029386

IUPAC3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(C(C)Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C24H32N6O2/c1-17(2)10-13-29-20-21(26-23(29)28-14-11-25-12-15-28)27(4)24(32)30(22(20)31)18(3)16-19-8-6-5-7-9-19/h5-10,18,25H,11-16H2,1-4H3
InChIKeyKBPOXIDBJCKTTP-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.08
Rot. Bonds6

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

3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 22029386) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione
PubChem CID22029386
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(C(C)Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C24H32N6O2/c1-17(2)10-13-29-20-21(26-23(29)28-14-11-25-12-15-28)27(4)24(32)30(22(20)31)18(3)16-19-8-6-5-7-9-19/h5-10,18,25H,11-16H2,1-4H3
InChIKeyKBPOXIDBJCKTTP-UHFFFAOYSA-N
XLogP2.08
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid
CID 157191086
1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029529
methane;1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 159936155
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 1084935
1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029936
3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione
CID 23536873
N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
CID 22029466
4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 22029955
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029945
7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione
CID 22029568
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 73349074

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione (CID 22029386) is 3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione is CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(C(C)Cc1ccccc1)c(=O)n2C.
What is the InChIKey of 3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is KBPOXIDBJCKTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-17(2)10-13-29-20-21(26-23(29)28-14-11-25-12-15-28)27(4)24(32)30(22(20)31)18(3)16-19-8-6-5-7-9-19/h5-10,18,25H,11-16H2,1-4H3.
What are the key properties of 3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione?
3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 436.56 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 22029386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).