8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione

C16H22N6O3 — CID 66491458

IUPAC8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
SMILESC/C=C/Cn1c(N2CCN(C(C)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H22N6O3/c1-4-5-6-22-12-13(19(3)16(25)18-14(12)24)17-15(22)21-9-7-20(8-10-21)11(2)23/h4-5H,6-10H2,1-3H3,(H,18,24,25)/b5-4+
InChIKeyZTTJHXXFCSRSEP-SNAWJCMRSA-N
MW346.39 g/mol
LogP-0.33
Rot. Bonds3

About 8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione

8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione (PubChem CID 66491458) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
PubChem CID66491458
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
SMILESC/C=C/Cn1c(N2CCN(C(C)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H22N6O3/c1-4-5-6-22-12-13(19(3)16(25)18-14(12)24)17-15(22)21-9-7-20(8-10-21)11(2)23/h4-5H,6-10H2,1-3H3,(H,18,24,25)/b5-4+
InChIKeyZTTJHXXFCSRSEP-SNAWJCMRSA-N
XLogP-0.33
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66491438
3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
CID 66485657
3-methyl-8-(4-methylpiperazin-1-yl)-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 4892462
methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate
CID 16616111
8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
CID 66491448
7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 16812237
7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
CID 66485634
8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 66491584
8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
7-[(4-bromophenyl)methyl]-8-(4-butanoylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 66491701
2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetamide
CID 4278932

Frequently Asked Questions

What is the IUPAC name of 8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione (CID 66491458) is 8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione is C/C=C/Cn1c(N2CCN(C(C)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione?
The InChIKey is ZTTJHXXFCSRSEP-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-4-5-6-22-12-13(19(3)16(25)18-14(12)24)17-15(22)21-9-7-20(8-10-21)11(2)23/h4-5H,6-10H2,1-3H3,(H,18,24,25)/b5-4+.
What are the key properties of 8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione?
8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione has a molecular weight of 346.39 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 66491458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).