1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione

C26H28N6O3 — CID 82018565

IUPAC1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C26H28N6O3/c1-28-24-23(25(34)29(2)26(28)35)32(17-21(33)19-9-5-3-6-10-19)22(27-24)18-30-13-15-31(16-14-30)20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3
InChIKeyZLQZGSRQLMOSFO-UHFFFAOYSA-N
MW472.55 g/mol
LogP1.64
Rot. Bonds6

About 1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione

1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione (PubChem CID 82018565) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
PubChem CID82018565
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C26H28N6O3/c1-28-24-23(25(34)29(2)26(28)35)32(17-21(33)19-9-5-3-6-10-19)22(27-24)18-30-13-15-31(16-14-30)20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3
InChIKeyZLQZGSRQLMOSFO-UHFFFAOYSA-N
XLogP1.64
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-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

8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione
CID 2987560
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 3499276
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 4113164
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 16618984
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766
7-ethyl-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 2987688
7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 667256
7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 82018557
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 4893251

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione (CID 82018565) is 1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The InChIKey is ZLQZGSRQLMOSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-28-24-23(25(34)29(2)26(28)35)32(17-21(33)19-9-5-3-6-10-19)22(27-24)18-30-13-15-31(16-14-30)20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione has a molecular weight of 472.55 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 82018565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).