3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione

C20H24N6O2 — CID 4892462

IUPAC3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC=Cc2ccccc2)CC1
InChIInChI=1S/C20H24N6O2/c1-23-11-13-25(14-12-23)19-21-17-16(18(27)22-20(28)24(17)2)26(19)10-6-9-15-7-4-3-5-8-15/h3-9H,10-14H2,1-2H3,(H,22,27,28)
InChIKeyFMQUUFBZZCYYHW-UHFFFAOYSA-N
MW380.45 g/mol
LogP0.89
Rot. Bonds4

About 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione

3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione (PubChem CID 4892462) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione
PubChem CID4892462
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC=Cc2ccccc2)CC1
InChIInChI=1S/C20H24N6O2/c1-23-11-13-25(14-12-23)19-21-17-16(18(27)22-20(28)24(17)2)26(19)10-6-9-15-7-4-3-5-8-15/h3-9H,10-14H2,1-2H3,(H,22,27,28)
InChIKeyFMQUUFBZZCYYHW-UHFFFAOYSA-N
XLogP0.89
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione with MolForge

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Related Compounds

3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
CID 66485657
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 16619060
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 71962550
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 16810664
8-amino-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 71946934
7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 16618578
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66491458
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3164299
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione (CID 4892462) is 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione is CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC=Cc2ccccc2)CC1.
What is the InChIKey of 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione?
The InChIKey is FMQUUFBZZCYYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-23-11-13-25(14-12-23)19-21-17-16(18(27)22-20(28)24(17)2)26(19)10-6-9-15-7-4-3-5-8-15/h3-9H,10-14H2,1-2H3,(H,22,27,28).
What are the key properties of 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione?
3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione has a molecular weight of 380.45 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione is sourced from PubChem (CID 4892462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).