tert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate

C26H26Cl2N6O2 — CID 135164381

IUPACtert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H26Cl2N6O2/c1-26(2,3)36-25(35)33-14-12-32(13-15-33)23-21-24(30-16-29-23)34(18-10-8-17(27)9-11-18)22(31-21)19-6-4-5-7-20(19)28/h4-11,16H,12-15H2,1-3H3
InChIKeyGXTZIFCXHWRDJG-UHFFFAOYSA-N
MW525.44 g/mol
LogP5.85
Rot. Bonds3

About tert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate (PubChem CID 135164381) has the molecular formula C26H26Cl2N6O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is tert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate
PubChem CID135164381
Molecular FormulaC26H26Cl2N6O2
Molecular Weight525.44 g/mol
Exact Mass524.15
IUPAC Nametert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H26Cl2N6O2/c1-26(2,3)36-25(35)33-14-12-32(13-15-33)23-21-24(30-16-29-23)34(18-10-8-17(27)9-11-18)22(31-21)19-6-4-5-7-20(19)28/h4-11,16H,12-15H2,1-3H3
InChIKeyGXTZIFCXHWRDJG-UHFFFAOYSA-N
XLogP5.85
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.44
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate (CID 135164381) is tert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate?
The InChIKey is GXTZIFCXHWRDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O2/c1-26(2,3)36-25(35)33-14-12-32(13-15-33)23-21-24(30-16-29-23)34(18-10-8-17(27)9-11-18)22(31-21)19-6-4-5-7-20(19)28/h4-11,16H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate has a molecular weight of 525.44 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 135164381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).