9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine

C22H18Cl3N5 — CID 25190877

IUPAC9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine
SMILESClc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(N4CCCCC4)ncnc32)cc1
InChIInChI=1S/C22H18Cl3N5/c23-14-4-7-16(8-5-14)30-20(17-9-6-15(24)12-18(17)25)28-19-21(26-13-27-22(19)30)29-10-2-1-3-11-29/h4-9,12-13H,1-3,10-11H2
InChIKeyJQNLVQKIAYWCJT-UHFFFAOYSA-N
MW458.78 g/mol
LogP6.43
Rot. Bonds3

About 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine

9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine (PubChem CID 25190877) has the molecular formula C22H18Cl3N5 and a molecular weight of 458.78 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine.

Molecular Properties

Compound Name9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine
PubChem CID25190877
Molecular FormulaC22H18Cl3N5
Molecular Weight458.78 g/mol
Exact Mass457.06
IUPAC Name9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine
SMILESClc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(N4CCCCC4)ncnc32)cc1
InChIInChI=1S/C22H18Cl3N5/c23-14-4-7-16(8-5-14)30-20(17-9-6-15(24)12-18(17)25)28-19-21(26-13-27-22(19)30)29-10-2-1-3-11-29/h4-9,12-13H,1-3,10-11H2
InChIKeyJQNLVQKIAYWCJT-UHFFFAOYSA-N
XLogP6.43
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.78
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine 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 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine?
The IUPAC name of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine (CID 25190877) is 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine.
What is the SMILES notation for 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine?
The canonical SMILES for 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine is Clc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(N4CCCCC4)ncnc32)cc1.
What is the InChIKey of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine?
The InChIKey is JQNLVQKIAYWCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N5/c23-14-4-7-16(8-5-14)30-20(17-9-6-15(24)12-18(17)25)28-19-21(26-13-27-22(19)30)29-10-2-1-3-11-29/h4-9,12-13H,1-3,10-11H2.
What are the key properties of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine?
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine has a molecular weight of 458.78 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-piperidin-1-ylpurine is sourced from PubChem (CID 25190877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).