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

C34H43BrN8O3S — CID 121316040

IUPAC2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
SMILESCC(Cn1ncc2c(N(C(=O)OCCN3CCN(C)CC3)c3cccc(Br)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIInChI=1S/C34H43BrN8O3S/c1-26(27-7-4-3-5-8-27)25-42-31-30(24-36-42)32(38-33(37-31)47-22-18-41-15-19-45-20-16-41)43(29-10-6-9-28(35)23-29)34(44)46-21-17-40-13-11-39(2)12-14-40/h3-10,23-24,26H,11-22,25H2,1-2H3
InChIKeyZYKUNHFMVIANSX-UHFFFAOYSA-N
MW723.74 g/mol
LogP5.34
Rot. Bonds12

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

2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (PubChem CID 121316040) has the molecular formula C34H43BrN8O3S and a molecular weight of 723.74 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
PubChem CID121316040
Molecular FormulaC34H43BrN8O3S
Molecular Weight723.74 g/mol
Exact Mass722.24
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
SMILESCC(Cn1ncc2c(N(C(=O)OCCN3CCN(C)CC3)c3cccc(Br)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIInChI=1S/C34H43BrN8O3S/c1-26(27-7-4-3-5-8-27)25-42-31-30(24-36-42)32(38-33(37-31)47-22-18-41-15-19-45-20-16-41)43(29-10-6-9-28(35)23-29)34(44)46-21-17-40-13-11-39(2)12-14-40/h3-10,23-24,26H,11-22,25H2,1-2H3
InChIKeyZYKUNHFMVIANSX-UHFFFAOYSA-N
XLogP5.34
TPSA92.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.74
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (CID 121316040) is 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is CC(Cn1ncc2c(N(C(=O)OCCN3CCN(C)CC3)c3cccc(Br)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The InChIKey is ZYKUNHFMVIANSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43BrN8O3S/c1-26(27-7-4-3-5-8-27)25-42-31-30(24-36-42)32(38-33(37-31)47-22-18-41-15-19-45-20-16-41)43(29-10-6-9-28(35)23-29)34(44)46-21-17-40-13-11-39(2)12-14-40/h3-10,23-24,26H,11-22,25H2,1-2H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 723.74 g/mol, XLogP of 5.34, 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-[6-(2-morpholin-4-ylethylsulfanyl)-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 121316040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).