4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide

C27H27Cl2N7O — CID 135156347

About 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide

4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide (PubChem CID 135156347) has the molecular formula C27H27Cl2N7O and a molecular weight of 536.47 g/mol. Its IUPAC name is 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide
• PubChem CID: 135156347
• Molecular Formula: C27H27Cl2N7O
• Molecular Weight: 536.47 g/mol
• Exact Mass: 535.17
• IUPAC Name: 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide
• SMILES: O=C(NC1CCCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C27H27Cl2N7O/c28-18-9-11-20(12-10-18)36-24(21-7-3-4-8-22(21)29)33-23-25(30-17-31-26(23)36)34-13-15-35(16-14-34)27(37)32-19-5-1-2-6-19/h3-4,7-12,17,19H,1-2,5-6,13-16H2,(H,32,37)
• InChIKey: ZUIOZEOOPNNWMX-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.47
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide?

The IUPAC name of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide (CID 135156347) is 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide?

The canonical SMILES for 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide is O=C(NC1CCCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.

What is the InChIKey of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide?

The InChIKey is ZUIOZEOOPNNWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N7O/c28-18-9-11-20(12-10-18)36-24(21-7-3-4-8-22(21)29)33-23-25(30-17-31-26(23)36)34-13-15-35(16-14-34)27(37)32-19-5-1-2-6-19/h3-4,7-12,17,19H,1-2,5-6,13-16H2,(H,32,37).

What are the key properties of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide?

4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide has a molecular weight of 536.47 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide is sourced from PubChem (CID 135156347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).