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

C18H13BrFN5O — CID 176509244

IUPAC2-(4-bromo-2,6-dimethylphenyl)-6-(3-fluoro-4-pyridinyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(Br)cc(C)c1-n1cc2c(=O)[nH]c(-c3ccncc3F)nc2n1
InChIInChI=1S/C18H13BrFN5O/c1-9-5-11(19)6-10(2)15(9)25-8-13-17(24-25)22-16(23-18(13)26)12-3-4-21-7-14(12)20/h3-8H,1-2H3,(H,22,23,24,26)
InChIKeySBEMRVQHFJUQCH-UHFFFAOYSA-N
MW414.24 g/mol
LogP3.69
Rot. Bonds2

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

2-(4-bromo-2,6-dimethylphenyl)-6-(3-fluoro-4-pyridinyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 176509244) has the molecular formula C18H13BrFN5O and a molecular weight of 414.24 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenyl)-6-(3-fluoro-4-pyridinyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenyl)-6-(3-fluoro-4-pyridinyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID176509244
Molecular FormulaC18H13BrFN5O
Molecular Weight414.24 g/mol
Exact Mass413.03
IUPAC Name2-(4-bromo-2,6-dimethylphenyl)-6-(3-fluoro-4-pyridinyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(Br)cc(C)c1-n1cc2c(=O)[nH]c(-c3ccncc3F)nc2n1
InChIInChI=1S/C18H13BrFN5O/c1-9-5-11(19)6-10(2)15(9)25-8-13-17(24-25)22-16(23-18(13)26)12-3-4-21-7-14(12)20/h3-8H,1-2H3,(H,22,23,24,26)
InChIKeySBEMRVQHFJUQCH-UHFFFAOYSA-N
XLogP3.69
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethylphenyl)-6-(3-fluoro-4-pyridinyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenyl)-6-(3-fluoro-4-pyridinyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one (CID 176509244) is 2-(4-bromo-2,6-dimethylphenyl)-6-(3-fluoro-4-pyridinyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenyl)-6-(3-fluoro-4-pyridinyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenyl)-6-(3-fluoro-4-pyridinyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one is Cc1cc(Br)cc(C)c1-n1cc2c(=O)[nH]c(-c3ccncc3F)nc2n1.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenyl)-6-(3-fluoro-4-pyridinyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is SBEMRVQHFJUQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN5O/c1-9-5-11(19)6-10(2)15(9)25-8-13-17(24-25)22-16(23-18(13)26)12-3-4-21-7-14(12)20/h3-8H,1-2H3,(H,22,23,24,26).
What are the key properties of 2-(4-bromo-2,6-dimethylphenyl)-6-(3-fluoro-4-pyridinyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
2-(4-bromo-2,6-dimethylphenyl)-6-(3-fluoro-4-pyridinyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 414.24 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylphenyl)-6-(3-fluoro-4-pyridinyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 176509244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).