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

C26H18FN7O — CID 58514992

IUPAC3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1-c1cccnc1
InChIInChI=1S/C26H18FN7O/c27-19-9-17(10-20(35)11-19)24-22-25(28)30-14-31-26(22)34(33-24)13-18-8-15-4-1-2-6-21(15)32-23(18)16-5-3-7-29-12-16/h1-12,14,35H,13H2,(H2,28,30,31)
InChIKeyQWDTXCUJIUIOIO-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.58
Rot. Bonds4

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

3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58514992) has the molecular formula C26H18FN7O and a molecular weight of 463.48 g/mol. Its IUPAC name is 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58514992
Molecular FormulaC26H18FN7O
Molecular Weight463.48 g/mol
Exact Mass463.16
IUPAC Name3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1-c1cccnc1
InChIInChI=1S/C26H18FN7O/c27-19-9-17(10-20(35)11-19)24-22-25(28)30-14-31-26(22)34(33-24)13-18-8-15-4-1-2-6-21(15)32-23(18)16-5-3-7-29-12-16/h1-12,14,35H,13H2,(H2,28,30,31)
InChIKeyQWDTXCUJIUIOIO-UHFFFAOYSA-N
XLogP4.58
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58514992) is 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1-c1cccnc1.
What is the InChIKey of 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is QWDTXCUJIUIOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN7O/c27-19-9-17(10-20(35)11-19)24-22-25(28)30-14-31-26(22)34(33-24)13-18-8-15-4-1-2-6-21(15)32-23(18)16-5-3-7-29-12-16/h1-12,14,35H,13H2,(H2,28,30,31).
What are the key properties of 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 463.48 g/mol, XLogP of 4.58, 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-[(2-pyridin-3-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58514992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).