2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate

C28H32BrN7O2 — CID 121316057

IUPAC2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate
SMILESCC(Cn1ncc2c(N(C(=O)OCCN3CCN(C)CC3)c3ccccc3)ncnc21)c1ccc(Br)cc1
InChIInChI=1S/C28H32BrN7O2/c1-21(22-8-10-23(29)11-9-22)19-35-26-25(18-32-35)27(31-20-30-26)36(24-6-4-3-5-7-24)28(37)38-17-16-34-14-12-33(2)13-15-34/h3-11,18,20-21H,12-17,19H2,1-2H3
InChIKeyDBORSYSKKWAHQQ-UHFFFAOYSA-N
MW578.52 g/mol
LogP4.91
Rot. Bonds8

About 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate

2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate (PubChem CID 121316057) has the molecular formula C28H32BrN7O2 and a molecular weight of 578.52 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate
PubChem CID121316057
Molecular FormulaC28H32BrN7O2
Molecular Weight578.52 g/mol
Exact Mass577.18
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate
SMILESCC(Cn1ncc2c(N(C(=O)OCCN3CCN(C)CC3)c3ccccc3)ncnc21)c1ccc(Br)cc1
InChIInChI=1S/C28H32BrN7O2/c1-21(22-8-10-23(29)11-9-22)19-35-26-25(18-32-35)27(31-20-30-26)36(24-6-4-3-5-7-24)28(37)38-17-16-34-14-12-33(2)13-15-34/h3-11,18,20-21H,12-17,19H2,1-2H3
InChIKeyDBORSYSKKWAHQQ-UHFFFAOYSA-N
XLogP4.91
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate (CID 121316057) is 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate is CC(Cn1ncc2c(N(C(=O)OCCN3CCN(C)CC3)c3ccccc3)ncnc21)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate?
The InChIKey is DBORSYSKKWAHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN7O2/c1-21(22-8-10-23(29)11-9-22)19-35-26-25(18-32-35)27(31-20-30-26)36(24-6-4-3-5-7-24)28(37)38-17-16-34-14-12-33(2)13-15-34/h3-11,18,20-21H,12-17,19H2,1-2H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate?
2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate has a molecular weight of 578.52 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)propyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate is sourced from PubChem (CID 121316057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).