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

C27H20FN7O — CID 58515088

IUPAC3-[4-amino-1-[[3-(2-methylphenyl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccccc1-c1nc2ccccc2nc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H20FN7O/c1-15-6-2-3-7-19(15)25-22(32-20-8-4-5-9-21(20)33-25)13-35-27-23(26(29)30-14-31-27)24(34-35)16-10-17(28)12-18(36)11-16/h2-12,14,36H,13H2,1H3,(H2,29,30,31)
InChIKeyGEFYBFHRHMUFCQ-UHFFFAOYSA-N
MW477.50 g/mol
LogP4.89
Rot. Bonds4

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

3-[4-amino-1-[[3-(2-methylphenyl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515088) has the molecular formula C27H20FN7O and a molecular weight of 477.50 g/mol. Its IUPAC name is 3-[4-amino-1-[[3-(2-methylphenyl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[3-(2-methylphenyl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515088
Molecular FormulaC27H20FN7O
Molecular Weight477.50 g/mol
Exact Mass477.17
IUPAC Name3-[4-amino-1-[[3-(2-methylphenyl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccccc1-c1nc2ccccc2nc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H20FN7O/c1-15-6-2-3-7-19(15)25-22(32-20-8-4-5-9-21(20)33-25)13-35-27-23(26(29)30-14-31-27)24(34-35)16-10-17(28)12-18(36)11-16/h2-12,14,36H,13H2,1H3,(H2,29,30,31)
InChIKeyGEFYBFHRHMUFCQ-UHFFFAOYSA-N
XLogP4.89
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.89
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-[[3-(2-methylphenyl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[3-(2-methylphenyl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515088) is 3-[4-amino-1-[[3-(2-methylphenyl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[3-(2-methylphenyl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[3-(2-methylphenyl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Cc1ccccc1-c1nc2ccccc2nc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[[3-(2-methylphenyl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is GEFYBFHRHMUFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN7O/c1-15-6-2-3-7-19(15)25-22(32-20-8-4-5-9-21(20)33-25)13-35-27-23(26(29)30-14-31-27)24(34-35)16-10-17(28)12-18(36)11-16/h2-12,14,36H,13H2,1H3,(H2,29,30,31).
What are the key properties of 3-[4-amino-1-[[3-(2-methylphenyl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[3-(2-methylphenyl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 477.50 g/mol, XLogP of 4.89, 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-[[3-(2-methylphenyl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).