3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione

C22H28N6O2 — CID 3164283

IUPAC3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H28N6O2/c1-15(2)13-28-18-19(25(4)22(30)24-20(18)29)23-21(28)27-10-8-26(9-11-27)14-17-7-5-6-16(3)12-17/h5-7,12H,1,8-11,13-14H2,2-4H3,(H,24,29,30)
InChIKeyAVVIGJKNMBXREF-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.63
Rot. Bonds5

About 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione

3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione (PubChem CID 3164283) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione
PubChem CID3164283
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H28N6O2/c1-15(2)13-28-18-19(25(4)22(30)24-20(18)29)23-21(28)27-10-8-26(9-11-27)14-17-7-5-6-16(3)12-17/h5-7,12H,1,8-11,13-14H2,2-4H3,(H,24,29,30)
InChIKeyAVVIGJKNMBXREF-UHFFFAOYSA-N
XLogP1.63
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione with MolForge

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Related Compounds

7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 3164271
7-hexyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810633
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 4970126
7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810668
8-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 986786
8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 6485077
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione
CID 3164297
3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylpropyl)purine-2,6-dione
CID 4870237
methyl 2-[4-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974800
8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16619049

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione (CID 3164283) is 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione is C=C(C)Cn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione?
The InChIKey is AVVIGJKNMBXREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15(2)13-28-18-19(25(4)22(30)24-20(18)29)23-21(28)27-10-8-26(9-11-27)14-17-7-5-6-16(3)12-17/h5-7,12H,1,8-11,13-14H2,2-4H3,(H,24,29,30).
What are the key properties of 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione?
3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione has a molecular weight of 408.51 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione is sourced from PubChem (CID 3164283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).