1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone

C24H31BrN8O — CID 67162892

IUPAC1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone
SMILESCC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1
InChIInChI=1S/C24H31BrN8O/c1-16-19(26-5-8-31-6-3-4-7-31)13-18(17(2)34)14-20(16)32-9-11-33(12-10-32)24-21-22(25)29-30-23(21)27-15-28-24/h13-15,26H,3-12H2,1-2H3,(H,27,28,29,30)
InChIKeyJEWJTXCLTYTKGJ-UHFFFAOYSA-N
MW527.47 g/mol
LogP3.46
Rot. Bonds7

About 1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone

1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone (PubChem CID 67162892) has the molecular formula C24H31BrN8O and a molecular weight of 527.47 g/mol. Its IUPAC name is 1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone
PubChem CID67162892
Molecular FormulaC24H31BrN8O
Molecular Weight527.47 g/mol
Exact Mass526.18
IUPAC Name1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone
SMILESCC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1
InChIInChI=1S/C24H31BrN8O/c1-16-19(26-5-8-31-6-3-4-7-31)13-18(17(2)34)14-20(16)32-9-11-33(12-10-32)24-21-22(25)29-30-23(21)27-15-28-24/h13-15,26H,3-12H2,1-2H3,(H,27,28,29,30)
InChIKeyJEWJTXCLTYTKGJ-UHFFFAOYSA-N
XLogP3.46
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone with MolForge

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Related Compounds

3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 67161951
3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(cyclopropylmethoxy)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 67162909
3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11509427
N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine
CID 11519447
N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 67160572
3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 67163618
3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine
CID 53013427
3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride
CID 69245294
4-amino-6-[4-[5-bromo-2-methyl-3-(2-pyrrolidin-1-ylethylamino)phenyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
CID 143149417
3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11617970
3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 67160521
4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)morpholine
CID 53298852

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone?
The IUPAC name of 1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone (CID 67162892) is 1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone?
The canonical SMILES for 1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone is CC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1.
What is the InChIKey of 1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone?
The InChIKey is JEWJTXCLTYTKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN8O/c1-16-19(26-5-8-31-6-3-4-7-31)13-18(17(2)34)14-20(16)32-9-11-33(12-10-32)24-21-22(25)29-30-23(21)27-15-28-24/h13-15,26H,3-12H2,1-2H3,(H,27,28,29,30).
What are the key properties of 1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone?
1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone has a molecular weight of 527.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone is sourced from PubChem (CID 67162892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).