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

C30H33Br2ClN6O5S — CID 172640978

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

2-(2-hydroxyethoxy)ethyl N-(3-bromophenyl)-N-[1-[2-(4-bromophenyl)-2-chloroethyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (PubChem CID 172640978) has the molecular formula C30H33Br2ClN6O5S and a molecular weight of 784.96 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl N-(3-bromophenyl)-N-[1-[2-(4-bromophenyl)-2-chloroethyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: 2-(2-hydroxyethoxy)ethyl N-(3-bromophenyl)-N-[1-[2-(4-bromophenyl)-2-chloroethyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
• PubChem CID: 172640978
• Molecular Formula: C30H33Br2ClN6O5S
• Molecular Weight: 784.96 g/mol
• Exact Mass: 782.03
• IUPAC Name: 2-(2-hydroxyethoxy)ethyl N-(3-bromophenyl)-N-[1-[2-(4-bromophenyl)-2-chloroethyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
• SMILES: O=C(OCCOCCO)N(c1cccc(Br)c1)c1nc(SCCN2CCOCC2)nc2c1cnn2CC(Cl)c1ccc(Br)cc1
• InChI: InChI=1S/C30H33Br2ClN6O5S/c31-22-6-4-21(5-7-22)26(33)20-38-27-25(19-34-38)28(36-29(35-27)45-17-10-37-8-12-42-13-9-37)39(24-3-1-2-23(32)18-24)30(41)44-16-15-43-14-11-40/h1-7,18-19,26,40H,8-17,20H2
• InChIKey: IXVUDABLWIRTTP-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 115.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.96
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
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-hydroxyethoxy)ethyl N-(3-bromophenyl)-N-[1-[2-(4-bromophenyl)-2-chloroethyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?

The IUPAC name of 2-(2-hydroxyethoxy)ethyl N-(3-bromophenyl)-N-[1-[2-(4-bromophenyl)-2-chloroethyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (CID 172640978) is 2-(2-hydroxyethoxy)ethyl N-(3-bromophenyl)-N-[1-[2-(4-bromophenyl)-2-chloroethyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.

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

The canonical SMILES for 2-(2-hydroxyethoxy)ethyl N-(3-bromophenyl)-N-[1-[2-(4-bromophenyl)-2-chloroethyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is O=C(OCCOCCO)N(c1cccc(Br)c1)c1nc(SCCN2CCOCC2)nc2c1cnn2CC(Cl)c1ccc(Br)cc1.

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

The InChIKey is IXVUDABLWIRTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Br2ClN6O5S/c31-22-6-4-21(5-7-22)26(33)20-38-27-25(19-34-38)28(36-29(35-27)45-17-10-37-8-12-42-13-9-37)39(24-3-1-2-23(32)18-24)30(41)44-16-15-43-14-11-40/h1-7,18-19,26,40H,8-17,20H2.

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

2-(2-hydroxyethoxy)ethyl N-(3-bromophenyl)-N-[1-[2-(4-bromophenyl)-2-chloroethyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 784.96 g/mol, XLogP of 6.04, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethoxy)ethyl N-(3-bromophenyl)-N-[1-[2-(4-bromophenyl)-2-chloroethyl]-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 172640978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).