3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C26H24FN7O — CID 58515152

IUPAC3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccc2nc1N1CCCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C26H24FN7O/c1-15(20-12-16-6-2-3-7-21(16)31-25(20)33-8-4-5-9-33)34-26-22(24(28)29-14-30-26)23(32-34)17-10-18(27)13-19(35)11-17/h2-3,6-7,10-15,35H,4-5,8-9H2,1H3,(H2,28,29,30)
InChIKeyXIWJIMCMJWMCKG-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.68
Rot. Bonds4

About 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515152) has the molecular formula C26H24FN7O and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515152
Molecular FormulaC26H24FN7O
Molecular Weight469.52 g/mol
Exact Mass469.20
IUPAC Name3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccc2nc1N1CCCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C26H24FN7O/c1-15(20-12-16-6-2-3-7-21(16)31-25(20)33-8-4-5-9-33)34-26-22(24(28)29-14-30-26)23(32-34)17-10-18(27)13-19(35)11-17/h2-3,6-7,10-15,35H,4-5,8-9H2,1H3,(H2,28,29,30)
InChIKeyXIWJIMCMJWMCKG-UHFFFAOYSA-N
XLogP4.68
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Torkinib
CID 135565635
3-(4-Azanyl-1-propan-2-YL-pyrazolo(3,4-D)pyrimidin-3-YL)phenol
CID 24905143
3-(3-Hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44226447
5-(7-(4-((1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-2-fluorophenol
CID 46879449
3-(7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880075
3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880102
5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 46880104
3-(7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880136
3-[7-[2-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880138
2-fluoro-5-(7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880217
2-fluoro-5-(7-(2-methyl-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880218
Ker-047
CID 142464264

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515152) is 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(c1cc2ccccc2nc1N1CCCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is XIWJIMCMJWMCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O/c1-15(20-12-16-6-2-3-7-21(16)31-25(20)33-8-4-5-9-33)34-26-22(24(28)29-14-30-26)23(32-34)17-10-18(27)13-19(35)11-17/h2-3,6-7,10-15,35H,4-5,8-9H2,1H3,(H2,28,29,30).
What are the key properties of 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 469.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).