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

C28H23Cl2FN6 — CID 135156469

IUPAC8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]purine
SMILESFc1ccccc1CN1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H23Cl2FN6/c29-20-9-11-21(12-10-20)37-26(22-6-2-3-7-23(22)30)34-25-27(32-18-33-28(25)37)36-15-13-35(14-16-36)17-19-5-1-4-8-24(19)31/h1-12,18H,13-17H2
InChIKeyNCPORKWSLBNDIU-UHFFFAOYSA-N
MW533.44 g/mol
LogP6.25
Rot. Bonds5

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

8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]purine (PubChem CID 135156469) has the molecular formula C28H23Cl2FN6 and a molecular weight of 533.44 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]purine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]purine
PubChem CID135156469
Molecular FormulaC28H23Cl2FN6
Molecular Weight533.44 g/mol
Exact Mass532.13
IUPAC Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]purine
SMILESFc1ccccc1CN1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H23Cl2FN6/c29-20-9-11-21(12-10-20)37-26(22-6-2-3-7-23(22)30)34-25-27(32-18-33-28(25)37)36-15-13-35(14-16-36)17-19-5-1-4-8-24(19)31/h1-12,18H,13-17H2
InChIKeyNCPORKWSLBNDIU-UHFFFAOYSA-N
XLogP6.25
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.44
LogP ≤ 56.25
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-[(2-fluorophenyl)methyl]piperazin-1-yl]purine?
The IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]purine (CID 135156469) is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]purine.
What is the SMILES notation for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]purine?
The canonical SMILES for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]purine is Fc1ccccc1CN1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]purine?
The InChIKey is NCPORKWSLBNDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2FN6/c29-20-9-11-21(12-10-20)37-26(22-6-2-3-7-23(22)30)34-25-27(32-18-33-28(25)37)36-15-13-35(14-16-36)17-19-5-1-4-8-24(19)31/h1-12,18H,13-17H2.
What are the key properties of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]purine?
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]purine has a molecular weight of 533.44 g/mol, XLogP of 6.25, 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-[(2-fluorophenyl)methyl]piperazin-1-yl]purine is sourced from PubChem (CID 135156469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).