1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C99H81BCl4I2N34O2 — CID 159401679

About 1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 159401679) has the molecular formula C99H81BCl4I2N34O2 and a molecular weight of 2185.40 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: 1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 159401679
• Molecular Formula: C99H81BCl4I2N34O2
• Molecular Weight: 2185.40 g/mol
• Exact Mass: 2182.42
• IUPAC Name: 1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: CC1(C)OB(c2cn[nH]c2)OC1(C)C.Cc1cccc2nc(-c3ccccc3Cl)c(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)nc12.Cc1cccc2nc(-c3ccccc3Cl)c(Cn3nc(I)c4c(N)ncnc43)nc12.Cc1cccc2nc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)c(-c3ccccc3Cl)nc12.Cc1cccc2nc(Cn3nc(I)c4c(N)ncnc43)c(-c3ccccc3Cl)nc12
• InChI: InChI=1S/2C24H18ClN9.2C21H15ClIN7.C9H15BN2O2/c1-13-5-4-8-17-20(13)32-18(22(31-17)15-6-2-3-7-16(15)25)11-34-24-19(23(26)27-12-28-24)21(33-34)14-9-29-30-10-14;1-13-5-4-8-17-20(13)32-22(15-6-2-3-7-16(15)25)18(31-17)11-34-24-19(23(26)27-12-28-24)21(33-34)14-9-29-30-10-14;1-11-5-4-8-14-17(11)28-15(18(27-14)12-6-2-3-7-13(12)22)9-30-21-16(19(23)29-30)20(24)25-10-26-21;1-11-5-4-8-14-17(11)28-18(12-6-2-3-7-13(12)22)15(27-14)9-30-21-16(19(23)29-30)20(24)25-10-26-21;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h2*2-10,12H,11H2,1H3,(H,29,30)(H2,26,27,28);2*2-8,10H,9H2,1H3,(H2,24,25,26);5-6H,1-4H3,(H,11,12)
• InChIKey: LNKNNCPWCLUUGO-UHFFFAOYSA-N
• XLogP: 18.81
• TPSA: 486.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 15
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2185.40
LogP ≤ 5	18.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of 1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 159401679) is 1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for 1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for 1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cn[nH]c2)OC1(C)C.Cc1cccc2nc(-c3ccccc3Cl)c(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)nc12.Cc1cccc2nc(-c3ccccc3Cl)c(Cn3nc(I)c4c(N)ncnc43)nc12.Cc1cccc2nc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)c(-c3ccccc3Cl)nc12.Cc1cccc2nc(Cn3nc(I)c4c(N)ncnc43)c(-c3ccccc3Cl)nc12.

What is the InChIKey of 1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is LNKNNCPWCLUUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18ClN9.2C21H15ClIN7.C9H15BN2O2/c1-13-5-4-8-17-20(13)32-18(22(31-17)15-6-2-3-7-16(15)25)11-34-24-19(23(26)27-12-28-24)21(33-34)14-9-29-30-10-14;1-13-5-4-8-17-20(13)32-22(15-6-2-3-7-16(15)25)18(31-17)11-34-24-19(23(26)27-12-28-24)21(33-34)14-9-29-30-10-14;1-11-5-4-8-14-17(11)28-15(18(27-14)12-6-2-3-7-13(12)22)9-30-21-16(19(23)29-30)20(24)25-10-26-21;1-11-5-4-8-14-17(11)28-18(12-6-2-3-7-13(12)22)15(27-14)9-30-21-16(19(23)29-30)20(24)25-10-26-21;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h2*2-10,12H,11H2,1H3,(H,29,30)(H2,26,27,28);2*2-8,10H,9H2,1H3,(H2,24,25,26);5-6H,1-4H3,(H,11,12).

What are the key properties of 1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 2185.40 g/mol, XLogP of 18.81, 15 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-5-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 159401679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).