2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

C17H14BrFN6O — CID 176509246

IUPAC2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(Br)cc(C)c1-n1cc2c(=O)[nH]c(-c3nn(C)cc3F)nc2n1
InChIInChI=1S/C17H14BrFN6O/c1-8-4-10(18)5-9(2)14(8)25-6-11-15(23-25)20-16(21-17(11)26)13-12(19)7-24(3)22-13/h4-7H,1-3H3,(H,20,21,23,26)
InChIKeyIYKGKSZXVCMBMT-UHFFFAOYSA-N
MW417.24 g/mol
LogP3.03
Rot. Bonds2

About 2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 176509246) has the molecular formula C17H14BrFN6O and a molecular weight of 417.24 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID176509246
Molecular FormulaC17H14BrFN6O
Molecular Weight417.24 g/mol
Exact Mass416.04
IUPAC Name2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(Br)cc(C)c1-n1cc2c(=O)[nH]c(-c3nn(C)cc3F)nc2n1
InChIInChI=1S/C17H14BrFN6O/c1-8-4-10(18)5-9(2)14(8)25-6-11-15(23-25)20-16(21-17(11)26)13-12(19)7-24(3)22-13/h4-7H,1-3H3,(H,20,21,23,26)
InChIKeyIYKGKSZXVCMBMT-UHFFFAOYSA-N
XLogP3.03
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one (CID 176509246) is 2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one is Cc1cc(Br)cc(C)c1-n1cc2c(=O)[nH]c(-c3nn(C)cc3F)nc2n1.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is IYKGKSZXVCMBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN6O/c1-8-4-10(18)5-9(2)14(8)25-6-11-15(23-25)20-16(21-17(11)26)13-12(19)7-24(3)22-13/h4-7H,1-3H3,(H,20,21,23,26).
What are the key properties of 2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 417.24 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylphenyl)-6-(4-fluoro-1-methylpyrazol-3-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 176509246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).