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

C26H30N6O2 — CID 16810675

IUPAC3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCc3ccccc3)CC1)n2CCc1ccccc1
InChIInChI=1S/C26H30N6O2/c1-29-23-22(24(33)28-26(29)34)32(15-13-21-10-6-3-7-11-21)25(27-23)31-18-16-30(17-19-31)14-12-20-8-4-2-5-9-20/h2-11H,12-19H2,1H3,(H,28,33,34)
InChIKeyLIRZHPOMKBAJQD-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.03
Rot. Bonds7

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

3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione (PubChem CID 16810675) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
PubChem CID16810675
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCc3ccccc3)CC1)n2CCc1ccccc1
InChIInChI=1S/C26H30N6O2/c1-29-23-22(24(33)28-26(29)34)32(15-13-21-10-6-3-7-11-21)25(27-23)31-18-16-30(17-19-31)14-12-20-8-4-2-5-9-20/h2-11H,12-19H2,1H3,(H,28,33,34)
InChIKeyLIRZHPOMKBAJQD-UHFFFAOYSA-N
XLogP2.03
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 4970126
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810661
methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 4975890
ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 16618570
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
CID 44898725
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
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
3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione
CID 10113521

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione (CID 16810675) is 3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCc3ccccc3)CC1)n2CCc1ccccc1.
What is the InChIKey of 3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
The InChIKey is LIRZHPOMKBAJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-29-23-22(24(33)28-26(29)34)32(15-13-21-10-6-3-7-11-21)25(27-23)31-18-16-30(17-19-31)14-12-20-8-4-2-5-9-20/h2-11H,12-19H2,1H3,(H,28,33,34).
What are the key properties of 3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione has a molecular weight of 458.57 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 16810675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).