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

C32H40BrClN8O3S — CID 145071680

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

2-[2-(ethylamino)ethylamino]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 145071680) has the molecular formula C32H40BrClN8O3S and a molecular weight of 732.15 g/mol. Its IUPAC name is 2-[2-(ethylamino)ethylamino]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-[2-(ethylamino)ethylamino]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: 145071680
• Molecular Formula: C32H40BrClN8O3S
• Molecular Weight: 732.15 g/mol
• Exact Mass: 730.18
• IUPAC Name: 2-[2-(ethylamino)ethylamino]ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
• SMILES: CCNCCNCCOC(=O)N(c1cccc(Br)c1)c1nc(SCCN2CCOCC2)nc2c1cnn2CC(Cl)c1ccccc1
• InChI: InChI=1S/C32H40BrClN8O3S/c1-2-35-11-12-36-13-17-45-32(43)42(26-10-6-9-25(33)21-26)30-27-22-37-41(23-28(34)24-7-4-3-5-8-24)29(27)38-31(39-30)46-20-16-40-14-18-44-19-15-40/h3-10,21-22,28,35-36H,2,11-20,23H2,1H3
• InChIKey: HVLQZQIRPDAQPW-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.15
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylamino)ethylamino]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-[2-(ethylamino)ethylamino]ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (CID 145071680) is 2-[2-(ethylamino)ethylamino]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-[2-(ethylamino)ethylamino]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-[2-(ethylamino)ethylamino]ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is CCNCCNCCOC(=O)N(c1cccc(Br)c1)c1nc(SCCN2CCOCC2)nc2c1cnn2CC(Cl)c1ccccc1.

What is the InChIKey of 2-[2-(ethylamino)ethylamino]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 HVLQZQIRPDAQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrClN8O3S/c1-2-35-11-12-36-13-17-45-32(43)42(26-10-6-9-25(33)21-26)30-27-22-37-41(23-28(34)24-7-4-3-5-8-24)29(27)38-31(39-30)46-20-16-40-14-18-44-19-15-40/h3-10,21-22,28,35-36H,2,11-20,23H2,1H3.

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

2-[2-(ethylamino)ethylamino]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 732.15 g/mol, XLogP of 5.47, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(ethylamino)ethylamino]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 145071680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).