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;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;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-b]pyridin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;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

C109H90FN29O8S4 — CID 159837022

About 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;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;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-b]pyridin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;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

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;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;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-b]pyridin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;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 159837022) has the molecular formula C109H90FN29O8S4 and a molecular weight of 2081.38 g/mol. Its IUPAC name is 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;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;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-b]pyridin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;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: 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;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;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-b]pyridin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;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: 159837022
• Molecular Formula: C109H90FN29O8S4
• Molecular Weight: 2081.38 g/mol
• Exact Mass: 2079.64
• IUPAC Name: 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;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;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-b]pyridin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;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: 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.Cc1cc2c(=O)n(-c3ccccc3C)c(Cn3nc(C#C[C@H](C)O)c4c(N)ccnc43)nc2s1.Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2snc(C)c2c1=O
• InChI: InChI=1S/C31H24N8O2S.C27H24N8O2S.C26H20FN7O2S.C25H22N6O2S/c1-17-7-6-8-19-13-22(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;1-13-5-3-4-6-19(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;1-14-6-4-5-7-20(14)31-21(28-24-17(25(31)33)12-16(3)34-24)13-30-23-22(18(26)10-11-27-23)19(29-30)9-8-15(2)32/h3-14,16H,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);3-10,12,35H,11H2,1-2H3,(H2,28,29,30);4-7,10-12,15,32H,13H2,1-3H3,(H2,26,27)/t;;;15-/m...0/s1
• InChIKey: NOFCGGIKLWDYRO-UTLRRHKCSA-N
• XLogP: 17.16
• TPSA: 503.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 17
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2081.38
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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;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;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-b]pyridin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;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 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;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;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-b]pyridin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;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 159837022) is 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;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;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-b]pyridin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;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 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;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;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-b]pyridin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;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 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;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;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-b]pyridin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;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 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.Cc1cc2c(=O)n(-c3ccccc3C)c(Cn3nc(C#C[C@H](C)O)c4c(N)ccnc43)nc2s1.Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2snc(C)c2c1=O.

What is the InChIKey of 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;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;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-b]pyridin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;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 NOFCGGIKLWDYRO-UTLRRHKCSA-N. The full InChI is InChI=1S/C31H24N8O2S.C27H24N8O2S.C26H20FN7O2S.C25H22N6O2S/c1-17-7-6-8-19-13-22(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;1-13-5-3-4-6-19(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;1-14-6-4-5-7-20(14)31-21(28-24-17(25(31)33)12-16(3)34-24)13-30-23-22(18(26)10-11-27-23)19(29-30)9-8-15(2)32/h3-14,16H,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);3-10,12,35H,11H2,1-2H3,(H2,28,29,30);4-7,10-12,15,32H,13H2,1-3H3,(H2,26,27)/t;;;15-/m...0/s1.

What are the key properties of 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;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;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-b]pyridin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;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?

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;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;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-b]pyridin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;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 2081.38 g/mol, XLogP of 17.16, 17 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 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;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;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-b]pyridin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;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 159837022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).