8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine

C27H26Cl2N8 — CID 135156161

IUPAC8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine
SMILESCc1c(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cnn1C
InChIInChI=1S/C27H26Cl2N8/c1-18-19(15-32-34(18)2)16-35-11-13-36(14-12-35)26-24-27(31-17-30-26)37(21-9-7-20(28)8-10-21)25(33-24)22-5-3-4-6-23(22)29/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyQZXRMKVPQUZKFS-UHFFFAOYSA-N
MW533.47 g/mol
LogP5.15
Rot. Bonds5

About 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine

8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine (PubChem CID 135156161) has the molecular formula C27H26Cl2N8 and a molecular weight of 533.47 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine
PubChem CID135156161
Molecular FormulaC27H26Cl2N8
Molecular Weight533.47 g/mol
Exact Mass532.17
IUPAC Name8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine
SMILESCc1c(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cnn1C
InChIInChI=1S/C27H26Cl2N8/c1-18-19(15-32-34(18)2)16-35-11-13-36(14-12-35)26-24-27(31-17-30-26)37(21-9-7-20(28)8-10-21)25(33-24)22-5-3-4-6-23(22)29/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyQZXRMKVPQUZKFS-UHFFFAOYSA-N
XLogP5.15
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine?
The IUPAC name of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine (CID 135156161) is 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine.
What is the SMILES notation for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine?
The canonical SMILES for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine is Cc1c(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cnn1C.
What is the InChIKey of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine?
The InChIKey is QZXRMKVPQUZKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N8/c1-18-19(15-32-34(18)2)16-35-11-13-36(14-12-35)26-24-27(31-17-30-26)37(21-9-7-20(28)8-10-21)25(33-24)22-5-3-4-6-23(22)29/h3-10,15,17H,11-14,16H2,1-2H3.
What are the key properties of 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine?
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine has a molecular weight of 533.47 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine is sourced from PubChem (CID 135156161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).