1-[[8-chloro-3-[2-chloro-3-[[1-[[5-chloro-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

C40H22Cl4I2N14 — CID 145483242

About 1-[[8-chloro-3-[2-chloro-3-[[1-[[5-chloro-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

1-[[8-chloro-3-[2-chloro-3-[[1-[[5-chloro-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 145483242) has the molecular formula C40H22Cl4I2N14 and a molecular weight of 1094.33 g/mol. Its IUPAC name is 1-[[8-chloro-3-[2-chloro-3-[[1-[[5-chloro-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[[8-chloro-3-[2-chloro-3-[[1-[[5-chloro-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 145483242
• Molecular Formula: C40H22Cl4I2N14
• Molecular Weight: 1094.33 g/mol
• Exact Mass: 1091.90
• IUPAC Name: 1-[[8-chloro-3-[2-chloro-3-[[1-[[5-chloro-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(I)nn2Cc1nc2c(Cl)cccc2nc1-c1cccc(Nc2ncnc3c2c(I)nn3Cc2nc3cccc(Cl)c3nc2-c2ccccc2Cl)c1Cl
• InChI: InChI=1S/C40H22Cl4I2N14/c41-20-8-2-1-6-18(20)31-26(52-24-12-4-10-22(43)34(24)56-31)14-60-40-29(36(46)58-60)38(49-17-51-40)55-23-11-3-7-19(30(23)44)32-27(54-33-21(42)9-5-13-25(33)53-32)15-59-39-28(35(45)57-59)37(47)48-16-50-39/h1-13,16-17H,14-15H2,(H2,47,48,50)(H,49,51,55)
• InChIKey: ASAWVCVSUYOZSO-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 176.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.33
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[8-chloro-3-[2-chloro-3-[[1-[[5-chloro-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[[8-chloro-3-[2-chloro-3-[[1-[[5-chloro-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (CID 145483242) is 1-[[8-chloro-3-[2-chloro-3-[[1-[[5-chloro-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[[8-chloro-3-[2-chloro-3-[[1-[[5-chloro-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[[8-chloro-3-[2-chloro-3-[[1-[[5-chloro-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(I)nn2Cc1nc2c(Cl)cccc2nc1-c1cccc(Nc2ncnc3c2c(I)nn3Cc2nc3cccc(Cl)c3nc2-c2ccccc2Cl)c1Cl.

What is the InChIKey of 1-[[8-chloro-3-[2-chloro-3-[[1-[[5-chloro-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is ASAWVCVSUYOZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22Cl4I2N14/c41-20-8-2-1-6-18(20)31-26(52-24-12-4-10-22(43)34(24)56-31)14-60-40-29(36(46)58-60)38(49-17-51-40)55-23-11-3-7-19(30(23)44)32-27(54-33-21(42)9-5-13-25(33)53-32)15-59-39-28(35(45)57-59)37(47)48-16-50-39/h1-13,16-17H,14-15H2,(H2,47,48,50)(H,49,51,55).

What are the key properties of 1-[[8-chloro-3-[2-chloro-3-[[1-[[5-chloro-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?

1-[[8-chloro-3-[2-chloro-3-[[1-[[5-chloro-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1094.33 g/mol, XLogP of 10.43, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-chloro-3-[2-chloro-3-[[1-[[5-chloro-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]quinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 145483242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).