3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbaldehyde

C72H61IN18O4 — CID 157101038

About 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbaldehyde

3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbaldehyde (PubChem CID 157101038) has the molecular formula C72H61IN18O4 and a molecular weight of 1369.31 g/mol. Its IUPAC name is 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbaldehyde.

Molecular Properties

• Compound Name: 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbaldehyde
• PubChem CID: 157101038
• Molecular Formula: C72H61IN18O4
• Molecular Weight: 1369.31 g/mol
• Exact Mass: 1368.42
• IUPAC Name: 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbaldehyde
• SMILES: C=Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12.Cc1ccccc1-n1c(Cn2nc(C=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C25H22N6O.C24H20N6O2.C23H19IN6O/c1-4-19-22-23(26)27-14-28-24(22)30(29-19)13-18-12-17-10-7-9-16(3)21(17)25(32)31(18)20-11-6-5-8-15(20)2;1-14-6-3-4-9-19(14)30-17(10-16-8-5-7-15(2)20(16)24(30)32)11-29-23-21(18(12-31)28-29)22(25)26-13-27-23;1-13-6-3-4-9-17(13)30-16(10-15-8-5-7-14(2)18(15)23(30)31)11-29-22-19(20(24)28-29)21(25)26-12-27-22/h4-12,14H,1,13H2,2-3H3,(H2,26,27,28);3-10,12-13H,11H2,1-2H3,(H2,25,26,27);3-10,12H,11H2,1-2H3,(H2,25,26,27)
• InChIKey: AFTLXCHTYRHGOE-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 291.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.31
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbaldehyde?

The IUPAC name of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbaldehyde (CID 157101038) is 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbaldehyde.

What is the SMILES notation for 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbaldehyde?

The canonical SMILES for 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbaldehyde is C=Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12.Cc1ccccc1-n1c(Cn2nc(C=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbaldehyde?

The InChIKey is AFTLXCHTYRHGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O.C24H20N6O2.C23H19IN6O/c1-4-19-22-23(26)27-14-28-24(22)30(29-19)13-18-12-17-10-7-9-16(3)21(17)25(32)31(18)20-11-6-5-8-15(20)2;1-14-6-3-4-9-19(14)30-17(10-16-8-5-7-15(2)20(16)24(30)32)11-29-23-21(18(12-31)28-29)22(25)26-13-27-23;1-13-6-3-4-9-17(13)30-16(10-15-8-5-7-14(2)18(15)23(30)31)11-29-22-19(20(24)28-29)21(25)26-12-27-22/h4-12,14H,1,13H2,2-3H3,(H2,26,27,28);3-10,12-13H,11H2,1-2H3,(H2,25,26,27);3-10,12H,11H2,1-2H3,(H2,25,26,27).

What are the key properties of 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbaldehyde?

3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbaldehyde has a molecular weight of 1369.31 g/mol, XLogP of 11.19, 11 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-amino-3-ethenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 157101038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).