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-(quinolin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C50H38F2N12O2 — CID 158964059

IUPAC3-[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-(quinolin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccccc1-c1nc2c(C)cccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cnc2ccccc2c1
InChIInChI=1S/C29H23FN6O.C21H15FN6O/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;22-15-6-14(7-16(29)8-15)19-18-20(23)25-11-26-21(18)28(27-19)10-12-5-13-3-1-2-4-17(13)24-9-12/h3-13,15,37H,14H2,1-2H3,(H2,31,32,33);1-9,11,29H,10H2,(H2,23,25,26)
InChIKeyJMYYOPBGFXZJSE-UHFFFAOYSA-N
MW876.93 g/mol
LogP9.32
Rot. Bonds7

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-(quinolin-3-ylmethyl)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;3-[4-amino-1-(quinolin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 158964059) has the molecular formula C50H38F2N12O2 and a molecular weight of 876.93 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;3-[4-amino-1-(quinolin-3-ylmethyl)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;3-[4-amino-1-(quinolin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID158964059
Molecular FormulaC50H38F2N12O2
Molecular Weight876.93 g/mol
Exact Mass876.32
IUPAC Name3-[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-(quinolin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccccc1-c1nc2c(C)cccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cnc2ccccc2c1
InChIInChI=1S/C29H23FN6O.C21H15FN6O/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;22-15-6-14(7-16(29)8-15)19-18-20(23)25-11-26-21(18)28(27-19)10-12-5-13-3-1-2-4-17(13)24-9-12/h3-13,15,37H,14H2,1-2H3,(H2,31,32,33);1-9,11,29H,10H2,(H2,23,25,26)
InChIKeyJMYYOPBGFXZJSE-UHFFFAOYSA-N
XLogP9.32
TPSA205.48 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.93
LogP ≤ 59.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 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-(quinolin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol with MolForge

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Related Compounds

6-((8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)quinolin-3-ol
CID 44181147
4-(3-(Quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenol
CID 44223353
3-[4-Amino-1-[(1,3-dimethyl-5-phenylpyrazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 130300676
5-(4-amino-1-((5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol
CID 24905307
3-[4-Amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279051
3-[4-Amino-1-[[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279135
3-[4-Amino-1-[(8-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279136
3-[4-Amino-1-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279138
3-[4-Amino-1-[[2-(2-methoxyphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279220
3-[4-Amino-1-[[2-(2-propan-2-ylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279222
3-[4-Amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279307
3-[4-Amino-1-[(2-ethylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58514974

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;3-[4-amino-1-(quinolin-3-ylmethyl)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;3-[4-amino-1-(quinolin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 158964059) is 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-(quinolin-3-ylmethyl)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;3-[4-amino-1-(quinolin-3-ylmethyl)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;3-[4-amino-1-(quinolin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Cc1ccccc1-c1nc2c(C)cccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cnc2ccccc2c1.
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;3-[4-amino-1-(quinolin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is JMYYOPBGFXZJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O.C21H15FN6O/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;22-15-6-14(7-16(29)8-15)19-18-20(23)25-11-26-21(18)28(27-19)10-12-5-13-3-1-2-4-17(13)24-9-12/h3-13,15,37H,14H2,1-2H3,(H2,31,32,33);1-9,11,29H,10H2,(H2,23,25,26).
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-(quinolin-3-ylmethyl)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;3-[4-amino-1-(quinolin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 876.93 g/mol, XLogP of 9.32, 7 rotatable bonds, 4 hydrogen bond donors, and 14 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;3-[4-amino-1-(quinolin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 158964059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).