3-[[3-[(4-acetylpiperazin-1-yl)methyl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide;2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-hydroxy-N-methylacetamide;3-[[4-amino-3-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C112H113N29O11 — CID 158102842

About 3-[[3-[(4-acetylpiperazin-1-yl)methyl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide;2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-hydroxy-N-methylacetamide;3-[[4-amino-3-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[3-[(4-acetylpiperazin-1-yl)methyl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide;2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-hydroxy-N-methylacetamide;3-[[4-amino-3-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 158102842) has the molecular formula C112H113N29O11 and a molecular weight of 2041.33 g/mol. Its IUPAC name is 3-[[3-[(4-acetylpiperazin-1-yl)methyl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide;2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-hydroxy-N-methylacetamide;3-[[4-amino-3-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[3-[(4-acetylpiperazin-1-yl)methyl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide;2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-hydroxy-N-methylacetamide;3-[[4-amino-3-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• PubChem CID: 158102842
• Molecular Formula: C112H113N29O11
• Molecular Weight: 2041.33 g/mol
• Exact Mass: 2039.92
• IUPAC Name: 3-[[3-[(4-acetylpiperazin-1-yl)methyl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide;2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-hydroxy-N-methylacetamide;3-[[4-amino-3-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• SMILES: CC(=O)N(O)CCc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12.CC(=O)N1CCN(Cc2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)CC1.Cc1ccccc1-n1c(Cn2nc(CC(=O)N(C)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(CC(=O)N3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C30H32N8O2.C29H29N7O3.C27H27N7O3.C26H25N7O3/c1-19-7-4-5-10-25(19)38-23(15-22-9-6-8-20(2)26(22)30(38)40)16-37-29-27(28(31)32-18-33-29)24(34-37)17-35-11-13-36(14-12-35)21(3)39;1-18-6-3-4-9-23(18)36-21(14-20-8-5-7-19(2)25(20)29(36)38)16-35-28-26(27(30)31-17-32-28)22(33-35)15-24(37)34-10-12-39-13-11-34;1-16-7-4-5-10-22(16)34-20(13-19-9-6-8-17(2)23(19)27(34)36)14-32-26-24(25(28)29-15-30-26)21(31-32)11-12-33(37)18(3)35;1-15-7-4-5-10-20(15)33-18(11-17-9-6-8-16(2)22(17)26(33)35)13-32-25-23(24(27)28-14-29-25)19(30-32)12-21(34)31(3)36/h4-10,15,18H,11-14,16-17H2,1-3H3,(H2,31,32,33);3-9,14,17H,10-13,15-16H2,1-2H3,(H2,30,31,32);4-10,13,15,37H,11-12,14H2,1-3H3,(H2,28,29,30);4-11,14,36H,12-13H2,1-3H3,(H2,27,28,29)
• InChIKey: FPMBGYNMJPLXQW-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 500.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 21
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2041.33
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-acetylpiperazin-1-yl)methyl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide;2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-hydroxy-N-methylacetamide;3-[[4-amino-3-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The IUPAC name of 3-[[3-[(4-acetylpiperazin-1-yl)methyl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide;2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-hydroxy-N-methylacetamide;3-[[4-amino-3-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 158102842) is 3-[[3-[(4-acetylpiperazin-1-yl)methyl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide;2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-hydroxy-N-methylacetamide;3-[[4-amino-3-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

What is the SMILES notation for 3-[[3-[(4-acetylpiperazin-1-yl)methyl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide;2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-hydroxy-N-methylacetamide;3-[[4-amino-3-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The canonical SMILES for 3-[[3-[(4-acetylpiperazin-1-yl)methyl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide;2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-hydroxy-N-methylacetamide;3-[[4-amino-3-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is CC(=O)N(O)CCc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12.CC(=O)N1CCN(Cc2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)CC1.Cc1ccccc1-n1c(Cn2nc(CC(=O)N(C)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(CC(=O)N3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[[3-[(4-acetylpiperazin-1-yl)methyl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide;2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-hydroxy-N-methylacetamide;3-[[4-amino-3-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The InChIKey is FPMBGYNMJPLXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O2.C29H29N7O3.C27H27N7O3.C26H25N7O3/c1-19-7-4-5-10-25(19)38-23(15-22-9-6-8-20(2)26(22)30(38)40)16-37-29-27(28(31)32-18-33-29)24(34-37)17-35-11-13-36(14-12-35)21(3)39;1-18-6-3-4-9-23(18)36-21(14-20-8-5-7-19(2)25(20)29(36)38)16-35-28-26(27(30)31-17-32-28)22(33-35)15-24(37)34-10-12-39-13-11-34;1-16-7-4-5-10-22(16)34-20(13-19-9-6-8-17(2)23(19)27(34)36)14-32-26-24(25(28)29-15-30-26)21(31-32)11-12-33(37)18(3)35;1-15-7-4-5-10-20(15)33-18(11-17-9-6-8-16(2)22(17)26(33)35)13-32-25-23(24(27)28-14-29-25)19(30-32)12-21(34)31(3)36/h4-10,15,18H,11-14,16-17H2,1-3H3,(H2,31,32,33);3-9,14,17H,10-13,15-16H2,1-2H3,(H2,30,31,32);4-10,13,15,37H,11-12,14H2,1-3H3,(H2,28,29,30);4-11,14,36H,12-13H2,1-3H3,(H2,27,28,29).

What are the key properties of 3-[[3-[(4-acetylpiperazin-1-yl)methyl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide;2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-hydroxy-N-methylacetamide;3-[[4-amino-3-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

3-[[3-[(4-acetylpiperazin-1-yl)methyl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide;2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-hydroxy-N-methylacetamide;3-[[4-amino-3-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 2041.33 g/mol, XLogP of 11.75, 21 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(4-acetylpiperazin-1-yl)methyl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;N-[2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethyl]-N-hydroxyacetamide;2-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-hydroxy-N-methylacetamide;3-[[4-amino-3-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 158102842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).