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[4,5-c]pyridin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C98H83FN28O5S2 — CID 160899424

About 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[4,5-c]pyridin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-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[4,5-c]pyridin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 160899424) has the molecular formula C98H83FN28O5S2 and a molecular weight of 1816.06 g/mol. Its IUPAC name is 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[4,5-c]pyridin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 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[4,5-c]pyridin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 160899424
• Molecular Formula: C98H83FN28O5S2
• Molecular Weight: 1816.06 g/mol
• Exact Mass: 1814.65
• IUPAC Name: 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[4,5-c]pyridin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)cc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2snc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cccc(CN)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2scc(C)c2c1=O
• InChI: InChI=1S/C30H27N7O.C26H20FN7O2S.C22H19N7O.C20H17N7OS/c1-18-7-3-4-12-24(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;1-13-5-3-4-6-19(13)34-17(10-20-21(26(34)36)14(2)32-37-20)11-33-25-22(24(28)29-12-30-25)23(31-33)15-7-16(27)9-18(35)8-15;1-13-5-3-4-6-17(13)29-15(9-16-18(22(29)30)14(2)7-8-24-16)10-28-12-27-19-20(23)25-11-26-21(19)28;1-11-5-3-4-6-14(11)27-15(25-19-16(20(27)28)12(2)9-29-19)8-26-18-13(7-24-26)17(21)22-10-23-18/h3-14,17H,15-16,31H2,1-2H3,(H2,32,33,34);3-10,12,35H,11H2,1-2H3,(H2,28,29,30);3-9,11-12H,10H2,1-2H3,(H2,23,25,26);3-7,9-10H,8H2,1-2H3,(H2,21,22,23)
• InChIKey: SPHMGFYLUFEGBU-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 451.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 15
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1816.06
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 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[4,5-c]pyridin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 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[4,5-c]pyridin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 160899424) is 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[4,5-c]pyridin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 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[4,5-c]pyridin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 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[4,5-c]pyridin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)cc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2snc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cccc(CN)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2scc(C)c2c1=O.

What is the InChIKey of 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[4,5-c]pyridin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is SPHMGFYLUFEGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O.C26H20FN7O2S.C22H19N7O.C20H17N7OS/c1-18-7-3-4-12-24(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;1-13-5-3-4-6-19(13)34-17(10-20-21(26(34)36)14(2)32-37-20)11-33-25-22(24(28)29-12-30-25)23(31-33)15-7-16(27)9-18(35)8-15;1-13-5-3-4-6-17(13)29-15(9-16-18(22(29)30)14(2)7-8-24-16)10-28-12-27-19-20(23)25-11-26-21(19)28;1-11-5-3-4-6-14(11)27-15(25-19-16(20(27)28)12(2)9-29-19)8-26-18-13(7-24-26)17(21)22-10-23-18/h3-14,17H,15-16,31H2,1-2H3,(H2,32,33,34);3-10,12,35H,11H2,1-2H3,(H2,28,29,30);3-9,11-12H,10H2,1-2H3,(H2,23,25,26);3-7,9-10H,8H2,1-2H3,(H2,21,22,23).

What are the key properties of 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[4,5-c]pyridin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-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[4,5-c]pyridin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 1816.06 g/mol, XLogP of 14.46, 15 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 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[4,5-c]pyridin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 160899424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).