3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one

C115H113N29O9 — CID 158463105

About 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one

3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one (PubChem CID 158463105) has the molecular formula C115H113N29O9 and a molecular weight of 2045.36 g/mol. Its IUPAC name is 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one
• PubChem CID: 158463105
• Molecular Formula: C115H113N29O9
• Molecular Weight: 2045.36 g/mol
• Exact Mass: 2043.93
• IUPAC Name: 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one
• SMILES: CCc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(/C=C/C(=O)N3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(CCC(=O)N3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(CN3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C30H31N7O3.C30H29N7O3.C28H29N7O2.C27H24N8O/c2*1-19-6-3-4-9-24(19)37-22(16-21-8-5-7-20(2)26(21)30(37)39)17-36-29-27(28(31)32-18-33-29)23(34-36)10-11-25(38)35-12-14-40-15-13-35;1-18-6-3-4-9-23(18)35-21(14-20-8-5-7-19(2)24(20)28(35)36)15-34-27-25(26(29)30-17-31-27)22(32-34)16-33-10-12-37-13-11-33;1-3-17-8-4-5-10-21(17)35-20(11-18-9-6-7-16(2)22(18)27(35)36)14-34-26-23(25(28)29-15-30-26)24(33-34)19-12-31-32-13-19/h3-9,16,18H,10-15,17H2,1-2H3,(H2,31,32,33);3-11,16,18H,12-15,17H2,1-2H3,(H2,31,32,33);3-9,14,17H,10-13,15-16H2,1-2H3,(H2,29,30,31);4-13,15H,3,14H2,1-2H3,(H,31,32)(H2,28,29,30)/b;11-10+
• InChIKey: HFKRFXZBQNLPTR-ZGHBDWMNSA-N
• XLogP: 13.65
• TPSA: 466.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.36
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one (CID 158463105) is 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one is CCc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(/C=C/C(=O)N3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(CCC(=O)N3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(CN3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one?

The InChIKey is HFKRFXZBQNLPTR-ZGHBDWMNSA-N. The full InChI is InChI=1S/C30H31N7O3.C30H29N7O3.C28H29N7O2.C27H24N8O/c2*1-19-6-3-4-9-24(19)37-22(16-21-8-5-7-20(2)26(21)30(37)39)17-36-29-27(28(31)32-18-33-29)23(34-36)10-11-25(38)35-12-14-40-15-13-35;1-18-6-3-4-9-23(18)35-21(14-20-8-5-7-19(2)24(20)28(35)36)15-34-27-25(26(29)30-17-31-27)22(32-34)16-33-10-12-37-13-11-33;1-3-17-8-4-5-10-21(17)35-20(11-18-9-6-7-16(2)22(18)27(35)36)14-34-26-23(25(28)29-15-30-26)24(33-34)19-12-31-32-13-19/h3-9,16,18H,10-15,17H2,1-2H3,(H2,31,32,33);3-11,16,18H,12-15,17H2,1-2H3,(H2,31,32,33);3-9,14,17H,10-13,15-16H2,1-2H3,(H2,29,30,31);4-13,15H,3,14H2,1-2H3,(H,31,32)(H2,28,29,30)/b;11-10+;;.

What are the key properties of 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one?

3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one has a molecular weight of 2045.36 g/mol, XLogP of 13.65, 21 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(morpholin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(3-morpholin-4-yl-3-oxopropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-ethylphenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 158463105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).