4-amino-1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;3-iodo-1-[[5-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C88H60Cl2F6I2N30 — CID 161106694

About 4-amino-1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;3-iodo-1-[[5-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

4-amino-1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;3-iodo-1-[[5-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 161106694) has the molecular formula C88H60Cl2F6I2N30 and a molecular weight of 1976.36 g/mol. Its IUPAC name is 4-amino-1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;3-iodo-1-[[5-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 4-amino-1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;3-iodo-1-[[5-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 161106694
• Molecular Formula: C88H60Cl2F6I2N30
• Molecular Weight: 1976.36 g/mol
• Exact Mass: 1974.30
• IUPAC Name: 4-amino-1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;3-iodo-1-[[5-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1cccc2nc(-c3ccccc3C(F)(F)F)c(Cn3nc(I)c4c(N)ncnc43)nc12.Cc1cccc2nc(-c3ccccc3Cl)c(Cn3nc(C#N)c4c(N)ncnc43)nc12.Cc1cccc2nc(Cn3nc(C#N)c4c(N)ncnc43)c(-c3ccccc3Cl)nc12.Cc1cccc2nc(Cn3nc(I)c4c(N)ncnc43)c(-c3ccccc3C(F)(F)F)nc12
• InChI: InChI=1S/2C22H15ClN8.2C22H15F3IN7/c1-12-5-4-8-15-19(12)29-17(20(28-15)13-6-2-3-7-14(13)23)10-31-22-18(16(9-24)30-31)21(25)26-11-27-22;1-12-5-4-8-15-19(12)29-20(13-6-2-3-7-14(13)23)17(28-15)10-31-22-18(16(9-24)30-31)21(25)26-11-27-22;1-11-5-4-8-14-17(11)31-15(9-33-21-16(19(26)32-33)20(27)28-10-29-21)18(30-14)12-6-2-3-7-13(12)22(23,24)25;1-11-5-4-8-14-17(11)31-18(12-6-2-3-7-13(12)22(23,24)25)15(30-14)9-33-21-16(19(26)32-33)20(27)28-10-29-21/h2*2-8,11H,10H2,1H3,(H2,25,26,27);2*2-8,10H,9H2,1H3,(H2,27,28,29)
• InChIKey: UJDIVENLRUEKCM-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 429.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.36
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;3-iodo-1-[[5-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 4-amino-1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;3-iodo-1-[[5-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 161106694) is 4-amino-1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;3-iodo-1-[[5-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 4-amino-1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;3-iodo-1-[[5-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 4-amino-1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;3-iodo-1-[[5-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cccc2nc(-c3ccccc3C(F)(F)F)c(Cn3nc(I)c4c(N)ncnc43)nc12.Cc1cccc2nc(-c3ccccc3Cl)c(Cn3nc(C#N)c4c(N)ncnc43)nc12.Cc1cccc2nc(Cn3nc(C#N)c4c(N)ncnc43)c(-c3ccccc3Cl)nc12.Cc1cccc2nc(Cn3nc(I)c4c(N)ncnc43)c(-c3ccccc3C(F)(F)F)nc12.

What is the InChIKey of 4-amino-1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;3-iodo-1-[[5-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is UJDIVENLRUEKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H15ClN8.2C22H15F3IN7/c1-12-5-4-8-15-19(12)29-17(20(28-15)13-6-2-3-7-14(13)23)10-31-22-18(16(9-24)30-31)21(25)26-11-27-22;1-12-5-4-8-15-19(12)29-20(13-6-2-3-7-14(13)23)17(28-15)10-31-22-18(16(9-24)30-31)21(25)26-11-27-22;1-11-5-4-8-14-17(11)31-15(9-33-21-16(19(26)32-33)20(27)28-10-29-21)18(30-14)12-6-2-3-7-13(12)22(23,24)25;1-11-5-4-8-14-17(11)31-18(12-6-2-3-7-13(12)22(23,24)25)15(30-14)9-33-21-16(19(26)32-33)20(27)28-10-29-21/h2*2-8,11H,10H2,1H3,(H2,25,26,27);2*2-8,10H,9H2,1H3,(H2,27,28,29).

What are the key properties of 4-amino-1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;3-iodo-1-[[5-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

4-amino-1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;3-iodo-1-[[5-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1976.36 g/mol, XLogP of 17.80, 12 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile;3-iodo-1-[[5-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 161106694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).