8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione

C27H34N6O2 — CID 74570654

IUPAC8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(CN3CCN(Cc4ccccc4)CC3)N2CCc2ccccc2)N(C)C1=O
InChIInChI=1S/C27H34N6O2/c1-29-25-24(26(34)30(2)27(29)35)33(14-13-21-9-5-3-6-10-21)23(28-25)20-32-17-15-31(16-18-32)19-22-11-7-4-8-12-22/h3-12,24-25H,13-20H2,1-2H3
InChIKeyGJQFREXGFMTPSM-UHFFFAOYSA-N
MW474.61 g/mol
LogP1.98
Rot. Bonds7

About 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione

8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione (PubChem CID 74570654) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
PubChem CID74570654
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(CN3CCN(Cc4ccccc4)CC3)N2CCc2ccccc2)N(C)C1=O
InChIInChI=1S/C27H34N6O2/c1-29-25-24(26(34)30(2)27(29)35)33(14-13-21-9-5-3-6-10-21)23(28-25)20-32-17-15-31(16-18-32)19-22-11-7-4-8-12-22/h3-12,24-25H,13-20H2,1-2H3
InChIKeyGJQFREXGFMTPSM-UHFFFAOYSA-N
XLogP1.98
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74688806
7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78170191
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 167999211
7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78212373
7-benzyl-1,3-dimethyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78212382
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 74582087
8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 73282185
1,3-dimethyl-8-(4-phenylpiperazin-1-yl)-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78202606
8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74574042
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78378511
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328120
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 74474248

Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione (CID 74570654) is 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(CN3CCN(Cc4ccccc4)CC3)N2CCc2ccccc2)N(C)C1=O.
What is the InChIKey of 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is GJQFREXGFMTPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-29-25-24(26(34)30(2)27(29)35)33(14-13-21-9-5-3-6-10-21)23(28-25)20-32-17-15-31(16-18-32)19-22-11-7-4-8-12-22/h3-12,24-25H,13-20H2,1-2H3.
What are the key properties of 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione?
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 474.61 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74570654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).