2-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]-N-[[4-methyl-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine

C51H52N19+ — CID 137062295

About 2-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]-N-[[4-methyl-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine

2-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]-N-[[4-methyl-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 137062295) has the molecular formula C51H52N19+ and a molecular weight of 931.11 g/mol. Its IUPAC name is 2-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]-N-[[4-methyl-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]-N-[[4-methyl-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
• PubChem CID: 137062295
• Molecular Formula: C51H52N19+
• Molecular Weight: 931.11 g/mol
• Exact Mass: 930.46
• IUPAC Name: 2-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]-N-[[4-methyl-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
• SMILES: CCNCc1cncc(-c2cnc3n[nH]c(-c4nc5c(-n6cnc(C)c6)c[n+](CCNCc6cncc(-c7cnc8n[nH]c(-c9nc%10c(N%11CCCCC%11)cncc%10[nH]9)c8c7)c6C)cc5[nH]4)c3c2)c1C
• InChI: InChI=1S/C51H51N19/c1-5-52-15-34-17-54-21-38(30(34)3)32-14-37-45(65-67-49(37)58-19-32)51-61-41-26-68(27-43(47(41)63-51)70-25-29(2)59-28-70)12-9-53-16-35-18-55-22-39(31(35)4)33-13-36-44(64-66-48(36)57-20-33)50-60-40-23-56-24-42(46(40)62-50)69-10-7-6-8-11-69/h13-14,17-28,52-53H,5-12,15-16H2,1-4H3,(H3,56,57,58,60,61,62,64,65,66,67)/p+1
• InChIKey: YBHHYRGIPFMUDC-UHFFFAOYSA-O
• XLogP: 7.12
• TPSA: 228.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	931.11
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]-N-[[4-methyl-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?

The IUPAC name of 2-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]-N-[[4-methyl-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (CID 137062295) is 2-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]-N-[[4-methyl-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

What is the SMILES notation for 2-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]-N-[[4-methyl-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?

The canonical SMILES for 2-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]-N-[[4-methyl-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2cnc3n[nH]c(-c4nc5c(-n6cnc(C)c6)c[n+](CCNCc6cncc(-c7cnc8n[nH]c(-c9nc%10c(N%11CCCCC%11)cncc%10[nH]9)c8c7)c6C)cc5[nH]4)c3c2)c1C.

What is the InChIKey of 2-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]-N-[[4-methyl-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?

The InChIKey is YBHHYRGIPFMUDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H51N19/c1-5-52-15-34-17-54-21-38(30(34)3)32-14-37-45(65-67-49(37)58-19-32)51-61-41-26-68(27-43(47(41)63-51)70-25-29(2)59-28-70)12-9-53-16-35-18-55-22-39(31(35)4)33-13-36-44(64-66-48(36)57-20-33)50-60-40-23-56-24-42(46(40)62-50)69-10-7-6-8-11-69/h13-14,17-28,52-53H,5-12,15-16H2,1-4H3,(H3,56,57,58,60,61,62,64,65,66,67)/p+1.

What are the key properties of 2-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]-N-[[4-methyl-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?

2-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]-N-[[4-methyl-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 931.11 g/mol, XLogP of 7.12, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]-N-[[4-methyl-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 137062295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).