2-[1-[3-ethyl-7-[[5-[2-[1-[3-ethyl-7-(pyridin-1-ium-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]sulfonyl-5-phenyl-1H-1,2,4-triazole-2,4-diium-4-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]piperidin-2-yl]ethanol

C56H63N18O5S2+3 — CID 164925717

About 2-[1-[3-ethyl-7-[[5-[2-[1-[3-ethyl-7-(pyridin-1-ium-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]sulfonyl-5-phenyl-1H-1,2,4-triazole-2,4-diium-4-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]piperidin-2-yl]ethanol

2-[1-[3-ethyl-7-[[5-[2-[1-[3-ethyl-7-(pyridin-1-ium-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]sulfonyl-5-phenyl-1H-1,2,4-triazole-2,4-diium-4-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]piperidin-2-yl]ethanol (PubChem CID 164925717) has the molecular formula C56H63N18O5S2+3 and a molecular weight of 1132.37 g/mol. Its IUPAC name is 2-[1-[3-ethyl-7-[[5-[2-[1-[3-ethyl-7-(pyridin-1-ium-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]sulfonyl-5-phenyl-1H-1,2,4-triazole-2,4-diium-4-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]piperidin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[1-[3-ethyl-7-[[5-[2-[1-[3-ethyl-7-(pyridin-1-ium-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]sulfonyl-5-phenyl-1H-1,2,4-triazole-2,4-diium-4-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]piperidin-2-yl]ethanol
• PubChem CID: 164925717
• Molecular Formula: C56H63N18O5S2+3
• Molecular Weight: 1132.37 g/mol
• Exact Mass: 1131.47
• IUPAC Name: 2-[1-[3-ethyl-7-[[5-[2-[1-[3-ethyl-7-(pyridin-1-ium-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]sulfonyl-5-phenyl-1H-1,2,4-triazole-2,4-diium-4-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]piperidin-2-yl]ethanol
• SMILES: CCc1cnn2c(NCc3ccc[nH+]c3)cc(N3CCCC(S(=O)(=O)[n+]4c[n+](-c5cncc(CNc6cc(N7CCCC(S(=O)(=O)n8cnc(-c9ccccc9)n8)C7CCO)nc7c(CC)cnn67)c5)c(-c5ccccc5)[nH]4)C3)nc12
• InChI: InChI=1S/C56H61N18O5S2/c1-3-41-33-62-73-49(59-31-39-14-11-22-57-29-39)27-51(64-54(41)73)68-23-12-19-46(36-68)80(76,77)72-38-70(56(67-72)44-17-9-6-10-18-44)45-26-40(30-58-35-45)32-60-50-28-52(65-55-42(4-2)34-63-74(50)55)69-24-13-20-48(47(69)21-25-75)81(78,79)71-37-61-53(66-71)43-15-7-5-8-16-43/h5-11,14-18,22,26-30,33-35,37-38,46-48,75H,3-4,12-13,19-21,23-25,31-32,36H2,1-2H3,(H2,59,60,62,63,64,65)/q+1/p+2
• InChIKey: ZULQWESWKVHHGP-UHFFFAOYSA-P
• XLogP: 4.59
• TPSA: 260.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.37
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-ethyl-7-[[5-[2-[1-[3-ethyl-7-(pyridin-1-ium-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]sulfonyl-5-phenyl-1H-1,2,4-triazole-2,4-diium-4-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]piperidin-2-yl]ethanol?

The IUPAC name of 2-[1-[3-ethyl-7-[[5-[2-[1-[3-ethyl-7-(pyridin-1-ium-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]sulfonyl-5-phenyl-1H-1,2,4-triazole-2,4-diium-4-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]piperidin-2-yl]ethanol (CID 164925717) is 2-[1-[3-ethyl-7-[[5-[2-[1-[3-ethyl-7-(pyridin-1-ium-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]sulfonyl-5-phenyl-1H-1,2,4-triazole-2,4-diium-4-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]piperidin-2-yl]ethanol.

What is the SMILES notation for 2-[1-[3-ethyl-7-[[5-[2-[1-[3-ethyl-7-(pyridin-1-ium-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]sulfonyl-5-phenyl-1H-1,2,4-triazole-2,4-diium-4-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]piperidin-2-yl]ethanol?

The canonical SMILES for 2-[1-[3-ethyl-7-[[5-[2-[1-[3-ethyl-7-(pyridin-1-ium-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]sulfonyl-5-phenyl-1H-1,2,4-triazole-2,4-diium-4-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]piperidin-2-yl]ethanol is CCc1cnn2c(NCc3ccc[nH+]c3)cc(N3CCCC(S(=O)(=O)[n+]4c[n+](-c5cncc(CNc6cc(N7CCCC(S(=O)(=O)n8cnc(-c9ccccc9)n8)C7CCO)nc7c(CC)cnn67)c5)c(-c5ccccc5)[nH]4)C3)nc12.

What is the InChIKey of 2-[1-[3-ethyl-7-[[5-[2-[1-[3-ethyl-7-(pyridin-1-ium-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]sulfonyl-5-phenyl-1H-1,2,4-triazole-2,4-diium-4-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]piperidin-2-yl]ethanol?

The InChIKey is ZULQWESWKVHHGP-UHFFFAOYSA-P. The full InChI is InChI=1S/C56H61N18O5S2/c1-3-41-33-62-73-49(59-31-39-14-11-22-57-29-39)27-51(64-54(41)73)68-23-12-19-46(36-68)80(76,77)72-38-70(56(67-72)44-17-9-6-10-18-44)45-26-40(30-58-35-45)32-60-50-28-52(65-55-42(4-2)34-63-74(50)55)69-24-13-20-48(47(69)21-25-75)81(78,79)71-37-61-53(66-71)43-15-7-5-8-16-43/h5-11,14-18,22,26-30,33-35,37-38,46-48,75H,3-4,12-13,19-21,23-25,31-32,36H2,1-2H3,(H2,59,60,62,63,64,65)/q+1/p+2.

What are the key properties of 2-[1-[3-ethyl-7-[[5-[2-[1-[3-ethyl-7-(pyridin-1-ium-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]sulfonyl-5-phenyl-1H-1,2,4-triazole-2,4-diium-4-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]piperidin-2-yl]ethanol?

2-[1-[3-ethyl-7-[[5-[2-[1-[3-ethyl-7-(pyridin-1-ium-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]sulfonyl-5-phenyl-1H-1,2,4-triazole-2,4-diium-4-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]piperidin-2-yl]ethanol has a molecular weight of 1132.37 g/mol, XLogP of 4.59, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-ethyl-7-[[5-[2-[1-[3-ethyl-7-(pyridin-1-ium-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]sulfonyl-5-phenyl-1H-1,2,4-triazole-2,4-diium-4-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]piperidin-2-yl]ethanol is sourced from PubChem (CID 164925717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).