1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]thiophen-2-yl]methyl]-6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol

C81H78F3N23O3S2+2 — CID 123163221

About 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]thiophen-2-yl]methyl]-6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol

1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]thiophen-2-yl]methyl]-6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol (PubChem CID 123163221) has the molecular formula C81H78F3N23O3S2+2 and a molecular weight of 1542.80 g/mol. Its IUPAC name is 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]thiophen-2-yl]methyl]-6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

• Compound Name: 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]thiophen-2-yl]methyl]-6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
• PubChem CID: 123163221
• Molecular Formula: C81H78F3N23O3S2+2
• Molecular Weight: 1542.80 g/mol
• Exact Mass: 1541.60
• IUPAC Name: 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]thiophen-2-yl]methyl]-6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
• SMILES: Cc1ccc(-c2cc3c(N4CCN(c5ncc(C(C)(O)c6ccc(F)cc6)cn5)CC4)[n+](Cc4ccc(-c5cc6c(N7CCN(c8ncc(C(C)(O)c9ccc(F)cc9)cn8)CC7)[n+](Cn7cc(-c8cc9c(N%10CCN(c%11ncc(C(C)(O)c%12ccc(F)cc%12C)cn%11)CC%10)ncnn9c8)cn7)cnn6c5)s4)cnn3c2)s1
• InChI: InChI=1S/C81H78F3N23O3S2/c1-52-32-65(84)15-17-67(52)81(5,110)62-41-89-78(90-42-62)99-26-20-96(21-27-99)73-68-33-54(44-105(68)93-48-91-73)57-36-92-104(43-57)51-103-50-95-107-46-56(35-70(107)75(103)98-24-30-101(31-25-98)77-87-39-61(40-88-77)80(4,109)59-9-13-64(83)14-10-59)72-19-16-66(112-72)47-102-49-94-106-45-55(71-18-6-53(2)111-71)34-69(106)74(102)97-22-28-100(29-23-97)76-85-37-60(38-86-76)79(3,108)58-7-11-63(82)12-8-58/h6-19,32-46,48-50,108-110H,20-31,47,51H2,1-5H3/q+2
• InChIKey: JBMOETVJPCPKPJ-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 247.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1542.80
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]thiophen-2-yl]methyl]-6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

The IUPAC name of 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]thiophen-2-yl]methyl]-6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol (CID 123163221) is 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]thiophen-2-yl]methyl]-6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol.

What is the SMILES notation for 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]thiophen-2-yl]methyl]-6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

The canonical SMILES for 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]thiophen-2-yl]methyl]-6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol is Cc1ccc(-c2cc3c(N4CCN(c5ncc(C(C)(O)c6ccc(F)cc6)cn5)CC4)[n+](Cc4ccc(-c5cc6c(N7CCN(c8ncc(C(C)(O)c9ccc(F)cc9)cn8)CC7)[n+](Cn7cc(-c8cc9c(N%10CCN(c%11ncc(C(C)(O)c%12ccc(F)cc%12C)cn%11)CC%10)ncnn9c8)cn7)cnn6c5)s4)cnn3c2)s1.

What is the InChIKey of 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]thiophen-2-yl]methyl]-6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

The InChIKey is JBMOETVJPCPKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H78F3N23O3S2/c1-52-32-65(84)15-17-67(52)81(5,110)62-41-89-78(90-42-62)99-26-20-96(21-27-99)73-68-33-54(44-105(68)93-48-91-73)57-36-92-104(43-57)51-103-50-95-107-46-56(35-70(107)75(103)98-24-30-101(31-25-98)77-87-39-61(40-88-77)80(4,109)59-9-13-64(83)14-10-59)72-19-16-66(112-72)47-102-49-94-106-45-55(71-18-6-53(2)111-71)34-69(106)74(102)97-22-28-100(29-23-97)76-85-37-60(38-86-76)79(3,108)58-7-11-63(82)12-8-58/h6-19,32-46,48-50,108-110H,20-31,47,51H2,1-5H3/q+2.

What are the key properties of 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]thiophen-2-yl]methyl]-6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]thiophen-2-yl]methyl]-6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol has a molecular weight of 1542.80 g/mol, XLogP of 9.63, 19 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[3-[[5-[3-[[4-[4-[4-[5-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-3-ium-6-yl]thiophen-2-yl]methyl]-6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 123163221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).