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

C25H29ClN6O2 — CID 73327927

IUPAC8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccc(Cl)cc2)C(=O)C2C1N=C(N1CCN(Cc3ccccc3)CC1)N2C
InChIInChI=1S/C25H29ClN6O2/c1-28-21-22(29(2)25(34)32(23(21)33)17-19-8-10-20(26)11-9-19)27-24(28)31-14-12-30(13-15-31)16-18-6-4-3-5-7-18/h3-11,21-22H,12-17H2,1-2H3
InChIKeyYYYUCZUTELIHSE-UHFFFAOYSA-N
MW481.00 g/mol
LogP2.55
Rot. Bonds4

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

8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 73327927) has the molecular formula C25H29ClN6O2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID73327927
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC Name8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccc(Cl)cc2)C(=O)C2C1N=C(N1CCN(Cc3ccccc3)CC1)N2C
InChIInChI=1S/C25H29ClN6O2/c1-28-21-22(29(2)25(34)32(23(21)33)17-19-8-10-20(26)11-9-19)27-24(28)31-14-12-30(13-15-31)16-18-6-4-3-5-7-18/h3-11,21-22H,12-17H2,1-2H3
InChIKeyYYYUCZUTELIHSE-UHFFFAOYSA-N
XLogP2.55
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-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-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73328925
1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212628
1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212821
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281206
2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046
6-benzyl-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369230
2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369400
1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 73329130
4-methyl-6-(2-methylphenyl)-2-[(4-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369224
8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156589953
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione (CID 73327927) is 8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)N(Cc2ccc(Cl)cc2)C(=O)C2C1N=C(N1CCN(Cc3ccccc3)CC1)N2C.
What is the InChIKey of 8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is YYYUCZUTELIHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2/c1-28-21-22(29(2)25(34)32(23(21)33)17-19-8-10-20(26)11-9-19)27-24(28)31-14-12-30(13-15-31)16-18-6-4-3-5-7-18/h3-11,21-22H,12-17H2,1-2H3.
What are the key properties of 8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 481.00 g/mol, XLogP of 2.55, 4 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)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73327927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).