3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one

C27H20FN7O2 — CID 58009079

IUPAC3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
SMILESCc1cccnc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc2c1=O
InChIInChI=1S/C27H20FN7O2/c1-15-5-4-8-30-25(15)35-19(10-16-6-2-3-7-21(16)27(35)37)13-34-26-22(24(29)31-14-32-26)23(33-34)17-9-18(28)12-20(36)11-17/h2-12,14,36H,13H2,1H3,(H2,29,31,32)
InChIKeyJOWSQZZQBWNGOC-UHFFFAOYSA-N
MW493.50 g/mol
LogP3.98
Rot. Bonds4

About 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one (PubChem CID 58009079) has the molecular formula C27H20FN7O2 and a molecular weight of 493.50 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
PubChem CID58009079
Molecular FormulaC27H20FN7O2
Molecular Weight493.50 g/mol
Exact Mass493.17
IUPAC Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
SMILESCc1cccnc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc2c1=O
InChIInChI=1S/C27H20FN7O2/c1-15-5-4-8-30-25(15)35-19(10-16-6-2-3-7-21(16)27(35)37)13-34-26-22(24(29)31-14-32-26)23(33-34)17-9-18(28)12-20(36)11-17/h2-12,14,36H,13H2,1H3,(H2,29,31,32)
InChIKeyJOWSQZZQBWNGOC-UHFFFAOYSA-N
XLogP3.98
TPSA124.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one (CID 58009079) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one is Cc1cccnc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc2c1=O.
What is the InChIKey of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?
The InChIKey is JOWSQZZQBWNGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN7O2/c1-15-5-4-8-30-25(15)35-19(10-16-6-2-3-7-21(16)27(35)37)13-34-26-22(24(29)31-14-32-26)23(33-34)17-9-18(28)12-20(36)11-17/h2-12,14,36H,13H2,1H3,(H2,29,31,32).
What are the key properties of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one has a molecular weight of 493.50 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(3-methyl-2-pyridinyl)isoquinolin-1-one is sourced from PubChem (CID 58009079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).