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

C27H18ClFN6O2 — CID 137296364

IUPAC3-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESNc1ncnc2c1c(-c1ccc(O)c(F)c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H18ClFN6O2/c28-19-8-4-5-15-11-18(35(27(37)22(15)19)17-6-2-1-3-7-17)13-34-26-23(25(30)31-14-32-26)24(33-34)16-9-10-21(36)20(29)12-16/h1-12,14,36H,13H2,(H2,30,31,32)
InChIKeyRKOIYMYXQCGGKM-UHFFFAOYSA-N
MW512.93 g/mol
LogP4.93
Rot. Bonds4

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

3-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 137296364) has the molecular formula C27H18ClFN6O2 and a molecular weight of 512.93 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one
PubChem CID137296364
Molecular FormulaC27H18ClFN6O2
Molecular Weight512.93 g/mol
Exact Mass512.12
IUPAC Name3-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESNc1ncnc2c1c(-c1ccc(O)c(F)c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H18ClFN6O2/c28-19-8-4-5-15-11-18(35(27(37)22(15)19)17-6-2-1-3-7-17)13-34-26-23(25(30)31-14-32-26)24(33-34)16-9-10-21(36)20(29)12-16/h1-12,14,36H,13H2,(H2,30,31,32)
InChIKeyRKOIYMYXQCGGKM-UHFFFAOYSA-N
XLogP4.93
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.93
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane
CID 144620413
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 58008741
3-[1-[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-2-phenylisoquinolin-1-one
CID 136933491
3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
CID 58009038
3-[[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008817
5-chloro-2-ethyl-3-phenylquinazolin-4-one;4-(2,4-diaminopyrimidin-5-yl)-2-fluorophenol
CID 144954554
3-[[4-amino-3-(2-amino-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008923
3-[[4-amino-3-(2-oxo-1H-quinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 90391799
3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 126756216
3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(4-methylphenyl)isoquinolin-1-one
CID 67957697
3-[[4-amino-3-[2-(methylamino)-1,3-benzoxazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 126756258
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine
CID 144810828

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one (CID 137296364) is 3-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one is Nc1ncnc2c1c(-c1ccc(O)c(F)c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one?
The InChIKey is RKOIYMYXQCGGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN6O2/c28-19-8-4-5-15-11-18(35(27(37)22(15)19)17-6-2-1-3-7-17)13-34-26-23(25(30)31-14-32-26)24(33-34)16-9-10-21(36)20(29)12-16/h1-12,14,36H,13H2,(H2,30,31,32).
What are the key properties of 3-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one?
3-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one has a molecular weight of 512.93 g/mol, XLogP of 4.93, 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-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 137296364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).