3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C29H23FN6O — CID 45279135

IUPAC3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccccc1-c1nc2c(C)cccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C29H23FN6O/c1-16-6-3-4-9-23(16)26-20(10-18-8-5-7-17(2)25(18)34-26)14-36-29-24(28(31)32-15-33-29)27(35-36)19-11-21(30)13-22(37)12-19/h3-13,15,37H,14H2,1-2H3,(H2,31,32,33)
InChIKeyRPHZUMGEEOXXDG-UHFFFAOYSA-N
MW490.54 g/mol
LogP5.80
Rot. Bonds4

About 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 45279135) has the molecular formula C29H23FN6O and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID45279135
Molecular FormulaC29H23FN6O
Molecular Weight490.54 g/mol
Exact Mass490.19
IUPAC Name3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccccc1-c1nc2c(C)cccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C29H23FN6O/c1-16-6-3-4-9-23(16)26-20(10-18-8-5-7-17(2)25(18)34-26)14-36-29-24(28(31)32-15-33-29)27(35-36)19-11-21(30)13-22(37)12-19/h3-13,15,37H,14H2,1-2H3,(H2,31,32,33)
InChIKeyRPHZUMGEEOXXDG-UHFFFAOYSA-N
XLogP5.80
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.80
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-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 45279135) is 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Cc1ccccc1-c1nc2c(C)cccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is RPHZUMGEEOXXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O/c1-16-6-3-4-9-23(16)26-20(10-18-8-5-7-17(2)25(18)34-26)14-36-29-24(28(31)32-15-33-29)27(35-36)19-11-21(30)13-22(37)12-19/h3-13,15,37H,14H2,1-2H3,(H2,31,32,33).
What are the key properties of 3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 490.54 g/mol, XLogP of 5.80, 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-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 45279135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).