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

C28H24Cl2N6O — CID 135156239

IUPAC8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine
SMILESCOc1ccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C28H24Cl2N6O/c1-37-22-12-10-20(11-13-22)34-14-16-35(17-15-34)27-25-28(32-18-31-27)36(21-8-6-19(29)7-9-21)26(33-25)23-4-2-3-5-24(23)30/h2-13,18H,14-17H2,1H3
InChIKeyKEZHQUAFRYADKR-UHFFFAOYSA-N
MW531.45 g/mol
LogP6.12
Rot. Bonds5

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

8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine (PubChem CID 135156239) has the molecular formula C28H24Cl2N6O and a molecular weight of 531.45 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine
PubChem CID135156239
Molecular FormulaC28H24Cl2N6O
Molecular Weight531.45 g/mol
Exact Mass530.14
IUPAC Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine
SMILESCOc1ccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C28H24Cl2N6O/c1-37-22-12-10-20(11-13-22)34-14-16-35(17-15-34)27-25-28(32-18-31-27)36(21-8-6-19(29)7-9-21)26(33-25)23-4-2-3-5-24(23)30/h2-13,18H,14-17H2,1H3
InChIKeyKEZHQUAFRYADKR-UHFFFAOYSA-N
XLogP6.12
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine?
The IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine (CID 135156239) is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine.
What is the SMILES notation for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine?
The canonical SMILES for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine is COc1ccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine?
The InChIKey is KEZHQUAFRYADKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N6O/c1-37-22-12-10-20(11-13-22)34-14-16-35(17-15-34)27-25-28(32-18-31-27)36(21-8-6-19(29)7-9-21)26(33-25)23-4-2-3-5-24(23)30/h2-13,18H,14-17H2,1H3.
What are the key properties of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine?
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine has a molecular weight of 531.45 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine is sourced from PubChem (CID 135156239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).