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

C20H26N6O2 — CID 3164271

IUPAC7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
SMILESCCn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H26N6O2/c1-4-26-16-17(23(3)20(28)22-18(16)27)21-19(26)25-10-8-24(9-11-25)13-15-7-5-6-14(2)12-15/h5-7,12H,4,8-11,13H2,1-3H3,(H,22,27,28)
InChIKeyIJGBPICHLVPHHP-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.07
Rot. Bonds4

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

7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione (PubChem CID 3164271) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
PubChem CID3164271
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
SMILESCCn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H26N6O2/c1-4-26-16-17(23(3)20(28)22-18(16)27)21-19(26)25-10-8-24(9-11-25)13-15-7-5-6-14(2)12-15/h5-7,12H,4,8-11,13H2,1-3H3,(H,22,27,28)
InChIKeyIJGBPICHLVPHHP-UHFFFAOYSA-N
XLogP1.07
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-hexyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810633
3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3164283
7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810668
7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 16812237
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
3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylpropyl)purine-2,6-dione
CID 4870237
8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16619049
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
CID 6485071
3-methyl-7-[(4-methylphenyl)methyl]-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16803120
7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3164302
8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 16618705

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione?
The IUPAC name of 7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione (CID 3164271) is 7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione.
What is the SMILES notation for 7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione?
The canonical SMILES for 7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione is CCn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione?
The InChIKey is IJGBPICHLVPHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-4-26-16-17(23(3)20(28)22-18(16)27)21-19(26)25-10-8-24(9-11-25)13-15-7-5-6-14(2)12-15/h5-7,12H,4,8-11,13H2,1-3H3,(H,22,27,28).
What are the key properties of 7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione?
7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione has a molecular weight of 382.47 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 3164271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).