3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one

C28H27FN6O2 — CID 58008908

IUPAC3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C3CCCCC3)c(=O)c12
InChIInChI=1S/C28H27FN6O2/c1-16-6-5-7-17-11-21(35(28(37)23(16)17)20-8-3-2-4-9-20)14-34-27-24(26(30)31-15-32-27)25(33-34)18-10-19(29)13-22(36)12-18/h5-7,10-13,15,20,36H,2-4,8-9,14H2,1H3,(H2,30,31,32)
InChIKeyYQQRRFCSHPVUGH-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.10
Rot. Bonds4

About 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one (PubChem CID 58008908) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one
PubChem CID58008908
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C3CCCCC3)c(=O)c12
InChIInChI=1S/C28H27FN6O2/c1-16-6-5-7-17-11-21(35(28(37)23(16)17)20-8-3-2-4-9-20)14-34-27-24(26(30)31-15-32-27)25(33-34)18-10-19(29)13-22(36)12-18/h5-7,10-13,15,20,36H,2-4,8-9,14H2,1H3,(H2,30,31,32)
InChIKeyYQQRRFCSHPVUGH-UHFFFAOYSA-N
XLogP5.10
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-cyclohexyl-8-methylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one (CID 58008908) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-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-cyclohexyl-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C3CCCCC3)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one?
The InChIKey is YQQRRFCSHPVUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-16-6-5-7-17-11-21(35(28(37)23(16)17)20-8-3-2-4-9-20)14-34-27-24(26(30)31-15-32-27)25(33-34)18-10-19(29)13-22(36)12-18/h5-7,10-13,15,20,36H,2-4,8-9,14H2,1H3,(H2,30,31,32).
What are the key properties of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one?
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclohexyl-8-methylisoquinolin-1-one has a molecular weight of 498.56 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-cyclohexyl-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).