8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine

C29H26Cl2N6O — CID 135156151

IUPAC8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine
SMILESCOc1ccc(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C29H26Cl2N6O/c1-38-23-12-6-20(7-13-23)18-35-14-16-36(17-15-35)28-26-29(33-19-32-28)37(22-10-8-21(30)9-11-22)27(34-26)24-4-2-3-5-25(24)31/h2-13,19H,14-18H2,1H3
InChIKeyQMKZANWZODMAAD-UHFFFAOYSA-N
MW545.47 g/mol
LogP6.12
Rot. Bonds6

About 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine

8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine (PubChem CID 135156151) has the molecular formula C29H26Cl2N6O and a molecular weight of 545.47 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine
PubChem CID135156151
Molecular FormulaC29H26Cl2N6O
Molecular Weight545.47 g/mol
Exact Mass544.15
IUPAC Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine
SMILESCOc1ccc(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C29H26Cl2N6O/c1-38-23-12-6-20(7-13-23)18-35-14-16-36(17-15-35)28-26-29(33-19-32-28)37(22-10-8-21(30)9-11-22)27(34-26)24-4-2-3-5-25(24)31/h2-13,19H,14-18H2,1H3
InChIKeyQMKZANWZODMAAD-UHFFFAOYSA-N
XLogP6.12
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.47
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine?
The IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine (CID 135156151) is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine.
What is the SMILES notation for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine?
The canonical SMILES for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine is COc1ccc(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine?
The InChIKey is QMKZANWZODMAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N6O/c1-38-23-12-6-20(7-13-23)18-35-14-16-36(17-15-35)28-26-29(33-19-32-28)37(22-10-8-21(30)9-11-22)27(34-26)24-4-2-3-5-25(24)31/h2-13,19H,14-18H2,1H3.
What are the key properties of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine?
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine has a molecular weight of 545.47 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine is sourced from PubChem (CID 135156151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).