3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;6-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one

C115H99F2N29O5S — CID 158628952

About 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;6-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one

3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;6-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one (PubChem CID 158628952) has the molecular formula C115H99F2N29O5S and a molecular weight of 2037.32 g/mol. Its IUPAC name is 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;6-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;6-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 158628952
• Molecular Formula: C115H99F2N29O5S
• Molecular Weight: 2037.32 g/mol
• Exact Mass: 2035.81
• IUPAC Name: 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;6-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3cc(F)ccc3CN)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2snc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cccc(CN)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccccc3CN)c3c(N)ncnc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C30H26FN7O.2C30H27N7O.C25H19FN8O2S/c1-17-6-3-4-9-24(17)38-22(12-19-8-5-7-18(2)25(19)30(38)39)15-37-29-26(28(33)34-16-35-29)27(36-37)23-13-21(31)11-10-20(23)14-32;1-18-8-3-6-13-24(18)37-22(14-20-11-7-9-19(2)25(20)30(37)38)16-36-29-26(28(32)33-17-34-29)27(35-36)23-12-5-4-10-21(23)15-31;1-18-7-3-4-12-24(18)37-23(14-21-10-5-8-19(2)25(21)30(37)38)16-36-29-26(28(32)33-17-34-29)27(35-36)22-11-6-9-20(13-22)15-31;1-12-5-3-4-6-17(12)34-18(30-24-19(25(34)36)13(2)32-37-24)10-33-23-20(22(27)28-11-29-23)21(31-33)14-7-15(26)9-16(35)8-14/h3-13,16H,14-15,32H2,1-2H3,(H2,33,34,35);2*3-14,17H,15-16,31H2,1-2H3,(H2,32,33,34);3-9,11,35H,10H2,1-2H3,(H2,27,28,29)
• InChIKey: HYYIFVXTLSMHTK-UHFFFAOYSA-N
• XLogP: 17.39
• TPSA: 490.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 19
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2037.32
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;6-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;6-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one (CID 158628952) is 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;6-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;6-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;6-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one is Cc1ccccc1-n1c(Cn2nc(-c3cc(F)ccc3CN)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2snc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cccc(CN)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccccc3CN)c3c(N)ncnc32)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;6-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one?

The InChIKey is HYYIFVXTLSMHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O.2C30H27N7O.C25H19FN8O2S/c1-17-6-3-4-9-24(17)38-22(12-19-8-5-7-18(2)25(19)30(38)39)15-37-29-26(28(33)34-16-35-29)27(36-37)23-13-21(31)11-10-20(23)14-32;1-18-8-3-6-13-24(18)37-22(14-20-11-7-9-19(2)25(20)30(37)38)16-36-29-26(28(32)33-17-34-29)27(35-36)23-12-5-4-10-21(23)15-31;1-18-7-3-4-12-24(18)37-23(14-21-10-5-8-19(2)25(21)30(37)38)16-36-29-26(28(32)33-17-34-29)27(35-36)22-11-6-9-20(13-22)15-31;1-12-5-3-4-6-17(12)34-18(30-24-19(25(34)36)13(2)32-37-24)10-33-23-20(22(27)28-11-29-23)21(31-33)14-7-15(26)9-16(35)8-14/h3-13,16H,14-15,32H2,1-2H3,(H2,33,34,35);2*3-14,17H,15-16,31H2,1-2H3,(H2,32,33,34);3-9,11,35H,10H2,1-2H3,(H2,27,28,29).

What are the key properties of 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;6-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one?

3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;6-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one has a molecular weight of 2037.32 g/mol, XLogP of 17.39, 19 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-[2-(aminomethyl)-5-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;6-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 158628952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).