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

C27H21Cl2FN6 — CID 135156242

IUPAC8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purine
SMILESFc1ccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C27H21Cl2FN6/c28-18-5-9-21(10-6-18)36-25(22-3-1-2-4-23(22)29)33-24-26(31-17-32-27(24)36)35-15-13-34(14-16-35)20-11-7-19(30)8-12-20/h1-12,17H,13-16H2
InChIKeyLZGRICYHJWLQKO-UHFFFAOYSA-N
MW519.41 g/mol
LogP6.26
Rot. Bonds4

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

8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purine (PubChem CID 135156242) has the molecular formula C27H21Cl2FN6 and a molecular weight of 519.41 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purine
PubChem CID135156242
Molecular FormulaC27H21Cl2FN6
Molecular Weight519.41 g/mol
Exact Mass518.12
IUPAC Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purine
SMILESFc1ccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C27H21Cl2FN6/c28-18-5-9-21(10-6-18)36-25(22-3-1-2-4-23(22)29)33-24-26(31-17-32-27(24)36)35-15-13-34(14-16-35)20-11-7-19(30)8-12-20/h1-12,17H,13-16H2
InChIKeyLZGRICYHJWLQKO-UHFFFAOYSA-N
XLogP6.26
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.41
LogP ≤ 56.26
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-fluorophenyl)piperazin-1-yl]purine?
The IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purine (CID 135156242) is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purine.
What is the SMILES notation for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purine?
The canonical SMILES for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purine is Fc1ccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purine?
The InChIKey is LZGRICYHJWLQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2FN6/c28-18-5-9-21(10-6-18)36-25(22-3-1-2-4-23(22)29)33-24-26(31-17-32-27(24)36)35-15-13-34(14-16-35)20-11-7-19(30)8-12-20/h1-12,17H,13-16H2.
What are the key properties of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purine?
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purine has a molecular weight of 519.41 g/mol, XLogP of 6.26, 4 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-fluorophenyl)piperazin-1-yl]purine is sourced from PubChem (CID 135156242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).