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

C28H21FN6O2 — CID 45279220

IUPAC3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCOc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C28H21FN6O2/c1-37-23-9-5-3-7-21(23)25-18(10-16-6-2-4-8-22(16)33-25)14-35-28-24(27(30)31-15-32-28)26(34-35)17-11-19(29)13-20(36)12-17/h2-13,15,36H,14H2,1H3,(H2,30,31,32)
InChIKeyZJBDNVXIFMYJAU-UHFFFAOYSA-N
MW492.51 g/mol
LogP5.19
Rot. Bonds5

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

3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 45279220) has the molecular formula C28H21FN6O2 and a molecular weight of 492.51 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID45279220
Molecular FormulaC28H21FN6O2
Molecular Weight492.51 g/mol
Exact Mass492.17
IUPAC Name3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCOc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C28H21FN6O2/c1-37-23-9-5-3-7-21(23)25-18(10-16-6-2-4-8-22(16)33-25)14-35-28-24(27(30)31-15-32-28)26(34-35)17-11-19(29)13-20(36)12-17/h2-13,15,36H,14H2,1H3,(H2,30,31,32)
InChIKeyZJBDNVXIFMYJAU-UHFFFAOYSA-N
XLogP5.19
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 45279220) is 3-[4-amino-1-[[2-(2-methoxyphenyl)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-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is COc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is ZJBDNVXIFMYJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O2/c1-37-23-9-5-3-7-21(23)25-18(10-16-6-2-4-8-22(16)33-25)14-35-28-24(27(30)31-15-32-28)26(34-35)17-11-19(29)13-20(36)12-17/h2-13,15,36H,14H2,1H3,(H2,30,31,32).
What are the key properties of 3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 492.51 g/mol, XLogP of 5.19, 5 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-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 45279220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).