2-methyl-5-[[3-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyridin-1-ium-1-yl]-1-[4-[3-[6-(4-methyl-3-sulfamoylanilino)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide

C51H43N20O4S2+ — CID 123148583

About 2-methyl-5-[[3-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyridin-1-ium-1-yl]-1-[4-[3-[6-(4-methyl-3-sulfamoylanilino)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide

2-methyl-5-[[3-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyridin-1-ium-1-yl]-1-[4-[3-[6-(4-methyl-3-sulfamoylanilino)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide (PubChem CID 123148583) has the molecular formula C51H43N20O4S2+ and a molecular weight of 1064.17 g/mol. Its IUPAC name is 2-methyl-5-[[3-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyridin-1-ium-1-yl]-1-[4-[3-[6-(4-methyl-3-sulfamoylanilino)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-methyl-5-[[3-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyridin-1-ium-1-yl]-1-[4-[3-[6-(4-methyl-3-sulfamoylanilino)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide
• PubChem CID: 123148583
• Molecular Formula: C51H43N20O4S2+
• Molecular Weight: 1064.17 g/mol
• Exact Mass: 1063.32
• IUPAC Name: 2-methyl-5-[[3-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyridin-1-ium-1-yl]-1-[4-[3-[6-(4-methyl-3-sulfamoylanilino)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide
• SMILES: Cc1ccc(Nc2ncc3cn(-c4cccc(-c5ccc(-n6nc(-[n+]7cccc(Cn8ncc9cnc(Nc%10cnn(C)c%10)nc98)c7)c7cnc(Nc8ccc(C)c(S(N)(=O)=O)c8)nc76)cc5)c4)nc3n2)cc1S(N)(=O)=O
• InChI: InChI=1S/C51H43N20O4S2/c1-30-9-13-37(19-43(30)76(52,72)73)59-49-55-22-36-28-69(65-45(36)62-49)41-8-4-7-34(18-41)33-11-15-40(16-12-33)71-47-42(25-56-51(64-47)60-38-14-10-31(2)44(20-38)77(53,74)75)48(66-71)68-17-5-6-32(26-68)27-70-46-35(23-58-70)21-54-50(63-46)61-39-24-57-67(3)29-39/h4-26,28-29H,27H2,1-3H3,(H2,52,72,73)(H2,53,74,75)(H,54,61,63)(H,56,60,64)(H,59,62,65)/q+1
• InChIKey: PHUQSFXCJVGRCW-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 308.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.17
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyridin-1-ium-1-yl]-1-[4-[3-[6-(4-methyl-3-sulfamoylanilino)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide?

The IUPAC name of 2-methyl-5-[[3-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyridin-1-ium-1-yl]-1-[4-[3-[6-(4-methyl-3-sulfamoylanilino)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide (CID 123148583) is 2-methyl-5-[[3-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyridin-1-ium-1-yl]-1-[4-[3-[6-(4-methyl-3-sulfamoylanilino)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide.

What is the SMILES notation for 2-methyl-5-[[3-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyridin-1-ium-1-yl]-1-[4-[3-[6-(4-methyl-3-sulfamoylanilino)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide?

The canonical SMILES for 2-methyl-5-[[3-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyridin-1-ium-1-yl]-1-[4-[3-[6-(4-methyl-3-sulfamoylanilino)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide is Cc1ccc(Nc2ncc3cn(-c4cccc(-c5ccc(-n6nc(-[n+]7cccc(Cn8ncc9cnc(Nc%10cnn(C)c%10)nc98)c7)c7cnc(Nc8ccc(C)c(S(N)(=O)=O)c8)nc76)cc5)c4)nc3n2)cc1S(N)(=O)=O.

What is the InChIKey of 2-methyl-5-[[3-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyridin-1-ium-1-yl]-1-[4-[3-[6-(4-methyl-3-sulfamoylanilino)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide?

The InChIKey is PHUQSFXCJVGRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43N20O4S2/c1-30-9-13-37(19-43(30)76(52,72)73)59-49-55-22-36-28-69(65-45(36)62-49)41-8-4-7-34(18-41)33-11-15-40(16-12-33)71-47-42(25-56-51(64-47)60-38-14-10-31(2)44(20-38)77(53,74)75)48(66-71)68-17-5-6-32(26-68)27-70-46-35(23-58-70)21-54-50(63-46)61-39-24-57-67(3)29-39/h4-26,28-29H,27H2,1-3H3,(H2,52,72,73)(H2,53,74,75)(H,54,61,63)(H,56,60,64)(H,59,62,65)/q+1.

What are the key properties of 2-methyl-5-[[3-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyridin-1-ium-1-yl]-1-[4-[3-[6-(4-methyl-3-sulfamoylanilino)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide?

2-methyl-5-[[3-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyridin-1-ium-1-yl]-1-[4-[3-[6-(4-methyl-3-sulfamoylanilino)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide has a molecular weight of 1064.17 g/mol, XLogP of 5.95, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[[3-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyridin-1-ium-1-yl]-1-[4-[3-[6-(4-methyl-3-sulfamoylanilino)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzenesulfonamide is sourced from PubChem (CID 123148583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).