3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine

C17H9BrF2N4O — CID 59834373

IUPAC3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine
SMILESFc1ccc(Oc2ncc3c(-c4ccc(Br)cc4)[nH]nc3n2)c(F)c1
InChIInChI=1S/C17H9BrF2N4O/c18-10-3-1-9(2-4-10)15-12-8-21-17(22-16(12)24-23-15)25-14-6-5-11(19)7-13(14)20/h1-8H,(H,21,22,23,24)
InChIKeySAJHKQGPWYEPRW-UHFFFAOYSA-N
MW403.19 g/mol
LogP4.85
Rot. Bonds3

About 3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine

3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 59834373) has the molecular formula C17H9BrF2N4O and a molecular weight of 403.19 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID59834373
Molecular FormulaC17H9BrF2N4O
Molecular Weight403.19 g/mol
Exact Mass401.99
IUPAC Name3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine
SMILESFc1ccc(Oc2ncc3c(-c4ccc(Br)cc4)[nH]nc3n2)c(F)c1
InChIInChI=1S/C17H9BrF2N4O/c18-10-3-1-9(2-4-10)15-12-8-21-17(22-16(12)24-23-15)25-14-6-5-11(19)7-13(14)20/h1-8H,(H,21,22,23,24)
InChIKeySAJHKQGPWYEPRW-UHFFFAOYSA-N
XLogP4.85
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,4-difluorophenoxy)-3-(2-methyl-5-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidine;ethane
CID 143415053
2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol
CID 59834348
N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclopropanecarboxamide
CID 91157139
2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol
CID 59834308
5-bromo-3-(4-fluorophenyl)-2H-pyrazolo[3,4-c]pyridazine
CID 78166509
6-(2,4-difluorophenoxy)-3-(2-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine
CID 59834415
6-(2,4-difluorophenoxy)-N-(2-methylsulfonylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54580691
3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine
CID 59813002
2-(2,4-difluorophenoxy)pyrimidin-4-amine
CID 116797635
6-(2-chlorophenoxy)-3-thiophen-2-yl-2H-pyrazolo[3,4-d]pyrimidine
CID 59834341
2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol
CID 69214693
2-[[6-(2,4-difluorophenoxy)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
CID 143415028

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine (CID 59834373) is 3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine is Fc1ccc(Oc2ncc3c(-c4ccc(Br)cc4)[nH]nc3n2)c(F)c1.
What is the InChIKey of 3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is SAJHKQGPWYEPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF2N4O/c18-10-3-1-9(2-4-10)15-12-8-21-17(22-16(12)24-23-15)25-14-6-5-11(19)7-13(14)20/h1-8H,(H,21,22,23,24).
What are the key properties of 3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine?
3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 403.19 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 59834373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).