2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate

C33H40BrClN8O3S — CID 121316022

About 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate

2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (PubChem CID 121316022) has the molecular formula C33H40BrClN8O3S and a molecular weight of 744.16 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
• PubChem CID: 121316022
• Molecular Formula: C33H40BrClN8O3S
• Molecular Weight: 744.16 g/mol
• Exact Mass: 742.18
• IUPAC Name: 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
• SMILES: CN1CCN(CCOC(=O)N(c2cccc(Br)c2)c2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)CC1
• InChI: InChI=1S/C33H40BrClN8O3S/c1-39-10-12-40(13-11-39)16-20-46-33(44)43(27-9-5-8-26(34)22-27)31-28-23-36-42(24-29(35)25-6-3-2-4-7-25)30(28)37-32(38-31)47-21-17-41-14-18-45-19-15-41/h2-9,22-23,29H,10-21,24H2,1H3
• InChIKey: ZPYFGEVWAWJEIR-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 92.09 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.16
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?

The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (CID 121316022) is 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.

What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?

The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is CN1CCN(CCOC(=O)N(c2cccc(Br)c2)c2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)CC1.

What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?

The InChIKey is ZPYFGEVWAWJEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrClN8O3S/c1-39-10-12-40(13-11-39)16-20-46-33(44)43(27-9-5-8-26(34)22-27)31-28-23-36-42(24-29(35)25-6-3-2-4-7-25)30(28)37-32(38-31)47-21-17-41-14-18-45-19-15-41/h2-9,22-23,29H,10-21,24H2,1H3.

What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?

2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 744.16 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 121316022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).