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

C24H19FN6O — CID 58514986

IUPAC3-[4-amino-1-[[2-(2-methylphenyl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccccc1-c1ncccc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C24H19FN6O/c1-14-5-2-3-7-19(14)21-15(6-4-8-27-21)12-31-24-20(23(26)28-13-29-24)22(30-31)16-9-17(25)11-18(32)10-16/h2-11,13,32H,12H2,1H3,(H2,26,28,29)
InChIKeyYIGXXHAAYMVXOA-UHFFFAOYSA-N
MW426.46 g/mol
LogP4.34
Rot. Bonds4

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

3-[4-amino-1-[[2-(2-methylphenyl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58514986) has the molecular formula C24H19FN6O and a molecular weight of 426.46 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(2-methylphenyl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(2-methylphenyl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58514986
Molecular FormulaC24H19FN6O
Molecular Weight426.46 g/mol
Exact Mass426.16
IUPAC Name3-[4-amino-1-[[2-(2-methylphenyl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccccc1-c1ncccc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C24H19FN6O/c1-14-5-2-3-7-19(14)21-15(6-4-8-27-21)12-31-24-20(23(26)28-13-29-24)22(30-31)16-9-17(25)11-18(32)10-16/h2-11,13,32H,12H2,1H3,(H2,26,28,29)
InChIKeyYIGXXHAAYMVXOA-UHFFFAOYSA-N
XLogP4.34
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.34
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-[[2-(2-methylphenyl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[2-(2-methylphenyl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58514986) is 3-[4-amino-1-[[2-(2-methylphenyl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[2-(2-methylphenyl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[2-(2-methylphenyl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Cc1ccccc1-c1ncccc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[[2-(2-methylphenyl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is YIGXXHAAYMVXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O/c1-14-5-2-3-7-19(14)21-15(6-4-8-27-21)12-31-24-20(23(26)28-13-29-24)22(30-31)16-9-17(25)11-18(32)10-16/h2-11,13,32H,12H2,1H3,(H2,26,28,29).
What are the key properties of 3-[4-amino-1-[[2-(2-methylphenyl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[2-(2-methylphenyl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 426.46 g/mol, XLogP of 4.34, 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-[[2-(2-methylphenyl)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58514986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).