3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C27H18F2N6O — CID 45279307

IUPAC3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1-c1ccccc1F
InChIInChI=1S/C27H18F2N6O/c28-18-10-16(11-19(36)12-18)25-23-26(30)31-14-32-27(23)35(34-25)13-17-9-15-5-1-4-8-22(15)33-24(17)20-6-2-3-7-21(20)29/h1-12,14,36H,13H2,(H2,30,31,32)
InChIKeyXYUISYLGNPZOBR-UHFFFAOYSA-N
MW480.48 g/mol
LogP5.32
Rot. Bonds4

About 3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 45279307) has the molecular formula C27H18F2N6O and a molecular weight of 480.48 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID45279307
Molecular FormulaC27H18F2N6O
Molecular Weight480.48 g/mol
Exact Mass480.15
IUPAC Name3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1-c1ccccc1F
InChIInChI=1S/C27H18F2N6O/c28-18-10-16(11-19(36)12-18)25-23-26(30)31-14-32-27(23)35(34-25)13-17-9-15-5-1-4-8-22(15)33-24(17)20-6-2-3-7-21(20)29/h1-12,14,36H,13H2,(H2,30,31,32)
InChIKeyXYUISYLGNPZOBR-UHFFFAOYSA-N
XLogP5.32
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 45279307) is 3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1-c1ccccc1F.
What is the InChIKey of 3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is XYUISYLGNPZOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N6O/c28-18-10-16(11-19(36)12-18)25-23-26(30)31-14-32-27(23)35(34-25)13-17-9-15-5-1-4-8-22(15)33-24(17)20-6-2-3-7-21(20)29/h1-12,14,36H,13H2,(H2,30,31,32).
What are the key properties of 3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 480.48 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 45279307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).