1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

C18H17BrN6O — CID 67162490

IUPAC1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C18H17BrN6O/c19-16-15-17(23-22-16)20-12-21-18(15)25-10-8-24(9-11-25)14(26)7-6-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,20,21,22,23)
InChIKeySJELSHSDYSWGLA-UHFFFAOYSA-N
MW413.28 g/mol
LogP2.48
Rot. Bonds3

About 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 67162490) has the molecular formula C18H17BrN6O and a molecular weight of 413.28 g/mol. Its IUPAC name is 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID67162490
Molecular FormulaC18H17BrN6O
Molecular Weight413.28 g/mol
Exact Mass412.06
IUPAC Name1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C18H17BrN6O/c19-16-15-17(23-22-16)20-12-21-18(15)25-10-8-24(9-11-25)14(26)7-6-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,20,21,22,23)
InChIKeySJELSHSDYSWGLA-UHFFFAOYSA-N
XLogP2.48
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)morpholine
CID 53298852
3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11617970
2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one
CID 174624201
(E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 16646991
3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11705377
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 67160521
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961970
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11509427
3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 67161351
3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11574326

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 67162490) is 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.
What is the InChIKey of 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is SJELSHSDYSWGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6O/c19-16-15-17(23-22-16)20-12-21-18(15)25-10-8-24(9-11-25)14(26)7-6-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,20,21,22,23).
What are the key properties of 1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 413.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 67162490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).