9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine

C22H19Cl3N6 — CID 25190875

IUPAC9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine
SMILESClc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(NN4CCCCC4)ncnc32)cc1
InChIInChI=1S/C22H19Cl3N6/c23-14-4-7-16(8-5-14)31-21(17-9-6-15(24)12-18(17)25)28-19-20(26-13-27-22(19)31)29-30-10-2-1-3-11-30/h4-9,12-13H,1-3,10-11H2,(H,26,27,29)
InChIKeyJHPCUAOEZFKOGG-UHFFFAOYSA-N
MW473.80 g/mol
LogP6.26
Rot. Bonds4

About 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine

9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine (PubChem CID 25190875) has the molecular formula C22H19Cl3N6 and a molecular weight of 473.80 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine.

Molecular Properties

Compound Name9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine
PubChem CID25190875
Molecular FormulaC22H19Cl3N6
Molecular Weight473.80 g/mol
Exact Mass472.07
IUPAC Name9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine
SMILESClc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(NN4CCCCC4)ncnc32)cc1
InChIInChI=1S/C22H19Cl3N6/c23-14-4-7-16(8-5-14)31-21(17-9-6-15(24)12-18(17)25)28-19-20(26-13-27-22(19)31)29-30-10-2-1-3-11-30/h4-9,12-13H,1-3,10-11H2,(H,26,27,29)
InChIKeyJHPCUAOEZFKOGG-UHFFFAOYSA-N
XLogP6.26
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.80
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(9-(4-chlorophenyl)-8-(2-chlorophenyl)-9H-purin-6-yl)-4-ethylaminopiperidine-4-carboxylic acid amide
CID 10052040
Otenabant hydrochloride
CID 16223963
Diphenyl purine derivative 5
CID 72713196
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190877
Diphenyl purine derivative 1
CID 71714624
N-Desethyl otenabant
CID 10480380
9-(4-chlorophenyl)-N-cyclohexyl-8-(2,4-dichlorophenyl)-9H-purin-6-amine
CID 25190876
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190878
1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 132166923
(2-Chlorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744107
4-[2-(4-Chlorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745380
(4-Chlorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24745529

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine?
The IUPAC name of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine (CID 25190875) is 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine.
What is the SMILES notation for 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine?
The canonical SMILES for 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine is Clc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(NN4CCCCC4)ncnc32)cc1.
What is the InChIKey of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine?
The InChIKey is JHPCUAOEZFKOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N6/c23-14-4-7-16(8-5-14)31-21(17-9-6-15(24)12-18(17)25)28-19-20(26-13-27-22(19)31)29-30-10-2-1-3-11-30/h4-9,12-13H,1-3,10-11H2,(H,26,27,29).
What are the key properties of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine?
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine has a molecular weight of 473.80 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-piperidin-1-ylpurin-6-amine is sourced from PubChem (CID 25190875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).