2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide

C33H32BrClN8O2 — CID 69432441

About 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide

2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide (PubChem CID 69432441) has the molecular formula C33H32BrClN8O2 and a molecular weight of 688.03 g/mol. Its IUPAC name is 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide
• PubChem CID: 69432441
• Molecular Formula: C33H32BrClN8O2
• Molecular Weight: 688.03 g/mol
• Exact Mass: 686.15
• IUPAC Name: 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide
• SMILES: Cc1ccccc1N(C)CCN(C(=O)C(c1ccc(Cl)cc1)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1=O)c1ccccc1
• InChI: InChI=1S/C33H32BrClN8O2/c1-22-8-6-7-11-26(22)40(2)16-18-42(25-9-4-3-5-10-25)33(45)29(23-12-14-24(35)15-13-23)43-19-17-41(20-27(43)44)32-28-30(34)38-39-31(28)36-21-37-32/h3-15,21,29H,16-20H2,1-2H3,(H,36,37,38,39)
• InChIKey: MLCFNKOCZUOPDM-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 101.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.03
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide?

The IUPAC name of 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide (CID 69432441) is 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide.

What is the SMILES notation for 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide?

The canonical SMILES for 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide is Cc1ccccc1N(C)CCN(C(=O)C(c1ccc(Cl)cc1)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1=O)c1ccccc1.

What is the InChIKey of 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide?

The InChIKey is MLCFNKOCZUOPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrClN8O2/c1-22-8-6-7-11-26(22)40(2)16-18-42(25-9-4-3-5-10-25)33(45)29(23-12-14-24(35)15-13-23)43-19-17-41(20-27(43)44)32-28-30(34)38-39-31(28)36-21-37-32/h3-15,21,29H,16-20H2,1-2H3,(H,36,37,38,39).

What are the key properties of 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide?

2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide has a molecular weight of 688.03 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide is sourced from PubChem (CID 69432441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).