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

C26H25Cl2N9O3 — CID 46174573

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

N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carboxamide (PubChem CID 46174573) has the molecular formula C26H25Cl2N9O3 and a molecular weight of 582.45 g/mol. Its IUPAC name is N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carboxamide
• PubChem CID: 46174573
• Molecular Formula: C26H25Cl2N9O3
• Molecular Weight: 582.45 g/mol
• Exact Mass: 581.15
• IUPAC Name: N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carboxamide
• SMILES: NC(=O)CNC(=O)CNC(=O)C1CNCCN1c1ncnc2c1nc(-c1ccccc1Cl)n2-c1ccc(Cl)cc1
• InChI: InChI=1S/C26H25Cl2N9O3/c27-15-5-7-16(8-6-15)37-23(17-3-1-2-4-18(17)28)35-22-24(33-14-34-25(22)37)36-10-9-30-11-19(36)26(40)32-13-21(39)31-12-20(29)38/h1-8,14,19,30H,9-13H2,(H2,29,38)(H,31,39)(H,32,40)
• InChIKey: HLFVSOXUWAZSQL-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 160.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.45
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carboxamide (CID 46174573) is N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carboxamide.

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

The canonical SMILES for N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carboxamide is NC(=O)CNC(=O)CNC(=O)C1CNCCN1c1ncnc2c1nc(-c1ccccc1Cl)n2-c1ccc(Cl)cc1.

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

The InChIKey is HLFVSOXUWAZSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N9O3/c27-15-5-7-16(8-6-15)37-23(17-3-1-2-4-18(17)28)35-22-24(33-14-34-25(22)37)36-10-9-30-11-19(36)26(40)32-13-21(39)31-12-20(29)38/h1-8,14,19,30H,9-13H2,(H2,29,38)(H,31,39)(H,32,40).

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

N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carboxamide has a molecular weight of 582.45 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carboxamide is sourced from PubChem (CID 46174573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).