3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol

C27H22Cl2N6O — CID 135156237

IUPAC3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol
SMILESOc1cccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C27H22Cl2N6O/c28-18-8-10-19(11-9-18)35-25(22-6-1-2-7-23(22)29)32-24-26(30-17-31-27(24)35)34-14-12-33(13-15-34)20-4-3-5-21(36)16-20/h1-11,16-17,36H,12-15H2
InChIKeyABWYRZSLGPWYSH-UHFFFAOYSA-N
MW517.42 g/mol
LogP5.82
Rot. Bonds4

About 3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol

3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol (PubChem CID 135156237) has the molecular formula C27H22Cl2N6O and a molecular weight of 517.42 g/mol. Its IUPAC name is 3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol
PubChem CID135156237
Molecular FormulaC27H22Cl2N6O
Molecular Weight517.42 g/mol
Exact Mass516.12
IUPAC Name3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol
SMILESOc1cccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C27H22Cl2N6O/c28-18-8-10-19(11-9-18)35-25(22-6-1-2-7-23(22)29)32-24-26(30-17-31-27(24)35)34-14-12-33(13-15-34)20-4-3-5-21(36)16-20/h1-11,16-17,36H,12-15H2
InChIKeyABWYRZSLGPWYSH-UHFFFAOYSA-N
XLogP5.82
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol?
The IUPAC name of 3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol (CID 135156237) is 3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol?
The canonical SMILES for 3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol is Oc1cccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol?
The InChIKey is ABWYRZSLGPWYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N6O/c28-18-8-10-19(11-9-18)35-25(22-6-1-2-7-23(22)29)32-24-26(30-17-31-27(24)35)34-14-12-33(13-15-34)20-4-3-5-21(36)16-20/h1-11,16-17,36H,12-15H2.
What are the key properties of 3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol?
3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol has a molecular weight of 517.42 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 135156237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).