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

C28H23Cl3N6 — CID 135156440

IUPAC8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]purine
SMILESClc1ccc(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C28H23Cl3N6/c29-20-7-5-19(6-8-20)17-35-13-15-36(16-14-35)27-25-28(33-18-32-27)37(22-11-9-21(30)10-12-22)26(34-25)23-3-1-2-4-24(23)31/h1-12,18H,13-17H2
InChIKeyHDUHWTHGPUFCCS-UHFFFAOYSA-N
MW549.89 g/mol
LogP6.76
Rot. Bonds5

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

8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]purine (PubChem CID 135156440) 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-[(4-chlorophenyl)methyl]piperazin-1-yl]purine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]purine
PubChem CID135156440
Molecular FormulaC28H23Cl3N6
Molecular Weight549.89 g/mol
Exact Mass548.10
IUPAC Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]purine
SMILESClc1ccc(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C28H23Cl3N6/c29-20-7-5-19(6-8-20)17-35-13-15-36(16-14-35)27-25-28(33-18-32-27)37(22-11-9-21(30)10-12-22)26(34-25)23-3-1-2-4-24(23)31/h1-12,18H,13-17H2
InChIKeyHDUHWTHGPUFCCS-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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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]purine?
The IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]purine (CID 135156440) is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]purine.
What is the SMILES notation for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]purine?
The canonical SMILES for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]purine is Clc1ccc(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]purine?
The InChIKey is HDUHWTHGPUFCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3N6/c29-20-7-5-19(6-8-20)17-35-13-15-36(16-14-35)27-25-28(33-18-32-27)37(22-11-9-21(30)10-12-22)26(34-25)23-3-1-2-4-24(23)31/h1-12,18H,13-17H2.
What are the key properties of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]purine?
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-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-[(4-chlorophenyl)methyl]piperazin-1-yl]purine is sourced from PubChem (CID 135156440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).