2-[2-[(3-bromophenyl)-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamoyl]oxyethylamino]ethyl-ethylazanium

C32H41BrClN8O3S+ — CID 145071679

About 2-[2-[(3-bromophenyl)-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamoyl]oxyethylamino]ethyl-ethylazanium

2-[2-[(3-bromophenyl)-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamoyl]oxyethylamino]ethyl-ethylazanium (PubChem CID 145071679) has the molecular formula C32H41BrClN8O3S+ and a molecular weight of 733.16 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamoyl]oxyethylamino]ethyl-ethylazanium.

Molecular Properties

• Compound Name: 2-[2-[(3-bromophenyl)-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamoyl]oxyethylamino]ethyl-ethylazanium
• PubChem CID: 145071679
• Molecular Formula: C32H41BrClN8O3S+
• Molecular Weight: 733.16 g/mol
• Exact Mass: 731.19
• IUPAC Name: 2-[2-[(3-bromophenyl)-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamoyl]oxyethylamino]ethyl-ethylazanium
• SMILES: CC[NH2+]CCNCCOC(=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/p+1
• InChIKey: HVLQZQIRPDAQPW-UHFFFAOYSA-O
• XLogP: 4.44
• TPSA: 114.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.16
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(3-bromophenyl)-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamoyl]oxyethylamino]ethyl-ethylazanium?

The IUPAC name of 2-[2-[(3-bromophenyl)-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamoyl]oxyethylamino]ethyl-ethylazanium (CID 145071679) is 2-[2-[(3-bromophenyl)-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamoyl]oxyethylamino]ethyl-ethylazanium.

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

The canonical SMILES for 2-[2-[(3-bromophenyl)-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamoyl]oxyethylamino]ethyl-ethylazanium is CC[NH2+]CCNCCOC(=O)N(c1cccc(Br)c1)c1nc(SCCN2CCOCC2)nc2c1cnn2CC(Cl)c1ccccc1.

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

The InChIKey is HVLQZQIRPDAQPW-UHFFFAOYSA-O. 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/p+1.

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

2-[2-[(3-bromophenyl)-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamoyl]oxyethylamino]ethyl-ethylazanium has a molecular weight of 733.16 g/mol, XLogP of 4.44, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-bromophenyl)-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamoyl]oxyethylamino]ethyl-ethylazanium is sourced from PubChem (CID 145071679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).