1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone

C19H21BrClN7O — CID 155666613

IUPAC1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone
SMILESCN(C)C(C(=O)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21BrClN7O/c1-26(2)15(12-3-5-13(21)6-4-12)19(29)28-9-7-27(8-10-28)18-14-16(20)24-25-17(14)22-11-23-18/h3-6,11,15H,7-10H2,1-2H3,(H,22,23,24,25)
InChIKeyBKGBFWBBZMCEQN-UHFFFAOYSA-N
MW478.78 g/mol
LogP2.72
Rot. Bonds4

About 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone

1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone (PubChem CID 155666613) has the molecular formula C19H21BrClN7O and a molecular weight of 478.78 g/mol. Its IUPAC name is 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone
PubChem CID155666613
Molecular FormulaC19H21BrClN7O
Molecular Weight478.78 g/mol
Exact Mass477.07
IUPAC Name1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone
SMILESCN(C)C(C(=O)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21BrClN7O/c1-26(2)15(12-3-5-13(21)6-4-12)19(29)28-9-7-27(8-10-28)18-14-16(20)24-25-17(14)22-11-23-18/h3-6,11,15H,7-10H2,1-2H3,(H,22,23,24,25)
InChIKeyBKGBFWBBZMCEQN-UHFFFAOYSA-N
XLogP2.72
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.78
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 67539034
1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
CID 154339843
tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 67539464
2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one
CID 174624201
N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine
CID 11642304
3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine
CID 53013427
1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 67162490
2-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxopiperazin-1-yl]-2-(4-chlorophenyl)-N-[2-(N,2-dimethylanilino)ethyl]-N-phenylacetamide
CID 69432441
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
[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol
CID 11683579
3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 67163618

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone (CID 155666613) is 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone is CN(C)C(C(=O)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone?
The InChIKey is BKGBFWBBZMCEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN7O/c1-26(2)15(12-3-5-13(21)6-4-12)19(29)28-9-7-27(8-10-28)18-14-16(20)24-25-17(14)22-11-23-18/h3-6,11,15H,7-10H2,1-2H3,(H,22,23,24,25).
What are the key properties of 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone?
1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone has a molecular weight of 478.78 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-2-(dimethylamino)ethanone is sourced from PubChem (CID 155666613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).