3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

C113H90F2N30O7S3 — CID 158046640

About 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 158046640) has the molecular formula C113H90F2N30O7S3 and a molecular weight of 2114.36 g/mol. Its IUPAC name is 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 158046640
• Molecular Formula: C113H90F2N30O7S3
• Molecular Weight: 2114.36 g/mol
• Exact Mass: 2112.67
• IUPAC Name: 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• SMILES: C=Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2F)c2ncnc(N)c12.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4cccc(F)c4)c4ncnc(N)c34)cc2s1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4)c4ncnc(N)c34)cc2s1.CCn1c(Cn2nc(-c3ccc4nc(NC(C)=O)sc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C31H23FN8O2S.C31H24N8O2S.C27H24N8O2S.C24H19FN6O/c1-16-5-3-6-18-11-22(40(30(42)25(16)18)21-8-4-7-20(32)13-21)14-39-29-26(28(33)34-15-35-29)27(38-39)19-9-10-23-24(12-19)43-31(37-23)36-17(2)41;1-17-7-6-8-19-13-22(39(30(41)25(17)19)21-9-4-3-5-10-21)15-38-29-26(28(32)33-16-34-29)27(37-38)20-11-12-23-24(14-20)42-31(36-23)35-18(2)40;1-4-34-18(10-16-7-5-6-14(2)21(16)26(34)37)12-35-25-22(24(28)29-13-30-25)23(33-35)17-8-9-19-20(11-17)38-27(32-19)31-15(3)36;1-3-18-21-22(26)27-13-28-23(21)30(29-18)12-16-11-15-8-6-7-14(2)20(15)24(32)31(16)19-10-5-4-9-17(19)25/h3-13,15H,14H2,1-2H3,(H2,33,34,35)(H,36,37,41);3-14,16H,15H2,1-2H3,(H2,32,33,34)(H,35,36,40);5-11,13H,4,12H2,1-3H3,(H2,28,29,30)(H,31,32,36);3-11,13H,1,12H2,2H3,(H2,26,27,28)
• InChIKey: FIZKXAMLPLEPOW-UHFFFAOYSA-N
• XLogP: 18.93
• TPSA: 492.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 19
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2114.36
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 158046640) is 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is C=Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2F)c2ncnc(N)c12.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4cccc(F)c4)c4ncnc(N)c34)cc2s1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4)c4ncnc(N)c34)cc2s1.CCn1c(Cn2nc(-c3ccc4nc(NC(C)=O)sc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is FIZKXAMLPLEPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN8O2S.C31H24N8O2S.C27H24N8O2S.C24H19FN6O/c1-16-5-3-6-18-11-22(40(30(42)25(16)18)21-8-4-7-20(32)13-21)14-39-29-26(28(33)34-15-35-29)27(38-39)19-9-10-23-24(12-19)43-31(37-23)36-17(2)41;1-17-7-6-8-19-13-22(39(30(41)25(17)19)21-9-4-3-5-10-21)15-38-29-26(28(32)33-16-34-29)27(37-38)20-11-12-23-24(14-20)42-31(36-23)35-18(2)40;1-4-34-18(10-16-7-5-6-14(2)21(16)26(34)37)12-35-25-22(24(28)29-13-30-25)23(33-35)17-8-9-19-20(11-17)38-27(32-19)31-15(3)36;1-3-18-21-22(26)27-13-28-23(21)30(29-18)12-16-11-15-8-6-7-14(2)20(15)24(32)31(16)19-10-5-4-9-17(19)25/h3-13,15H,14H2,1-2H3,(H2,33,34,35)(H,36,37,41);3-14,16H,15H2,1-2H3,(H2,32,33,34)(H,35,36,40);5-11,13H,4,12H2,1-3H3,(H2,28,29,30)(H,31,32,36);3-11,13H,1,12H2,2H3,(H2,26,27,28).

What are the key properties of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 2114.36 g/mol, XLogP of 18.93, 19 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 158046640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).