8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione

C26H32N6O3 — CID 73219775

IUPAC8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
SMILESCOc1ccc(N2CCN(CC3=NC4C(C(=O)NC(=O)N4C)N3Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H32N6O3/c1-18-4-6-19(7-5-18)16-32-22(27-24-23(32)25(33)28-26(34)29(24)2)17-30-12-14-31(15-13-30)20-8-10-21(35-3)11-9-20/h4-11,23-24H,12-17H2,1-3H3,(H,28,33,34)
InChIKeyFSRJNFMDZXSMFG-UHFFFAOYSA-N
MW476.58 g/mol
LogP1.92
Rot. Bonds6

About 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione

8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione (PubChem CID 73219775) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
PubChem CID73219775
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
SMILESCOc1ccc(N2CCN(CC3=NC4C(C(=O)NC(=O)N4C)N3Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H32N6O3/c1-18-4-6-19(7-5-18)16-32-22(27-24-23(32)25(33)28-26(34)29(24)2)17-30-12-14-31(15-13-30)20-8-10-21(35-3)11-9-20/h4-11,23-24H,12-17H2,1-3H3,(H,28,33,34)
InChIKeyFSRJNFMDZXSMFG-UHFFFAOYSA-N
XLogP1.92
TPSA80.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-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

7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 74690470
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212822
7-butyl-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327360
8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 73282185
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328120
7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73281675
6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78208143
7-benzyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327371
8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73329035
2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 74686225
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 74690112
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione
CID 78379453

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione (CID 73219775) is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione is COc1ccc(N2CCN(CC3=NC4C(C(=O)NC(=O)N4C)N3Cc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is FSRJNFMDZXSMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-18-4-6-19(7-5-18)16-32-22(27-24-23(32)25(33)28-26(34)29(24)2)17-30-12-14-31(15-13-30)20-8-10-21(35-3)11-9-20/h4-11,23-24H,12-17H2,1-3H3,(H,28,33,34).
What are the key properties of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione?
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 476.58 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73219775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).