8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine

C28H23Cl3N6 — CID 135156509

IUPAC8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine
SMILESClc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(Cc5cccc(Cl)c5)CC4)ncnc32)cc1
InChIInChI=1S/C28H23Cl3N6/c29-20-8-10-22(11-9-20)37-26(23-6-1-2-7-24(23)31)34-25-27(32-18-33-28(25)37)36-14-12-35(13-15-36)17-19-4-3-5-21(30)16-19/h1-11,16,18H,12-15,17H2
InChIKeyMLDMUIJWBRFXOV-UHFFFAOYSA-N
MW549.89 g/mol
LogP6.76
Rot. Bonds5

About 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine

8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine (PubChem CID 135156509) has the molecular formula C28H23Cl3N6 and a molecular weight of 549.89 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine
PubChem CID135156509
Molecular FormulaC28H23Cl3N6
Molecular Weight549.89 g/mol
Exact Mass548.10
IUPAC Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine
SMILESClc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(Cc5cccc(Cl)c5)CC4)ncnc32)cc1
InChIInChI=1S/C28H23Cl3N6/c29-20-8-10-22(11-9-20)37-26(23-6-1-2-7-24(23)31)34-25-27(32-18-33-28(25)37)36-14-12-35(13-15-36)17-19-4-3-5-21(30)16-19/h1-11,16,18H,12-15,17H2
InChIKeyMLDMUIJWBRFXOV-UHFFFAOYSA-N
XLogP6.76
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.89
LogP ≤ 56.76
H-Bond Donors ≤ 50
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
Arprinocid
CID 41574
Diphenyl purine derivative 2
CID 72713199
Otenabant hydrochloride
CID 16223963
Diphenyl purine derivative 4
CID 72712999
Diphenyl purine derivative 5
CID 72713196
Diphenyl purine derivative 3
CID 72713197
6-(2-Chlorophenyl)benzo[4,5]imidazo[1,2-c]-quinazoline
CID 630151
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

Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine?
The IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine (CID 135156509) is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine.
What is the SMILES notation for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine?
The canonical SMILES for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine is Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(Cc5cccc(Cl)c5)CC4)ncnc32)cc1.
What is the InChIKey of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine?
The InChIKey is MLDMUIJWBRFXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3N6/c29-20-8-10-22(11-9-20)37-26(23-6-1-2-7-24(23)31)34-25-27(32-18-33-28(25)37)36-14-12-35(13-15-36)17-19-4-3-5-21(30)16-19/h1-11,16,18H,12-15,17H2.
What are the key properties of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine?
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine has a molecular weight of 549.89 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]purine is sourced from PubChem (CID 135156509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).