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

C28H25Cl2N7 — CID 135156097

IUPAC8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]purine
SMILESClc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(CCc5ccncc5)CC4)ncnc32)cc1
InChIInChI=1S/C28H25Cl2N7/c29-21-5-7-22(8-6-21)37-26(23-3-1-2-4-24(23)30)34-25-27(32-19-33-28(25)37)36-17-15-35(16-18-36)14-11-20-9-12-31-13-10-20/h1-10,12-13,19H,11,14-18H2
InChIKeyPGKZDVBILHZWSP-UHFFFAOYSA-N
MW530.46 g/mol
LogP5.55
Rot. Bonds6

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

8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]purine (PubChem CID 135156097) has the molecular formula C28H25Cl2N7 and a molecular weight of 530.46 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]purine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]purine
PubChem CID135156097
Molecular FormulaC28H25Cl2N7
Molecular Weight530.46 g/mol
Exact Mass529.15
IUPAC Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]purine
SMILESClc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(CCc5ccncc5)CC4)ncnc32)cc1
InChIInChI=1S/C28H25Cl2N7/c29-21-5-7-22(8-6-21)37-26(23-3-1-2-4-24(23)30)34-25-27(32-19-33-28(25)37)36-17-15-35(16-18-36)14-11-20-9-12-31-13-10-20/h1-10,12-13,19H,11,14-18H2
InChIKeyPGKZDVBILHZWSP-UHFFFAOYSA-N
XLogP5.55
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]purine?
The IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]purine (CID 135156097) is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]purine.
What is the SMILES notation for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]purine?
The canonical SMILES for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]purine is Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(CCc5ccncc5)CC4)ncnc32)cc1.
What is the InChIKey of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]purine?
The InChIKey is PGKZDVBILHZWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N7/c29-21-5-7-22(8-6-21)37-26(23-3-1-2-4-24(23)30)34-25-27(32-19-33-28(25)37)36-17-15-35(16-18-36)14-11-20-9-12-31-13-10-20/h1-10,12-13,19H,11,14-18H2.
What are the key properties of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]purine?
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]purine has a molecular weight of 530.46 g/mol, XLogP of 5.55, 6 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-(2-pyridin-4-ylethyl)piperazin-1-yl]purine is sourced from PubChem (CID 135156097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).