1-(4-chlorophenyl)-1-[2-[4-[6-[1-[[4-[4-[5-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C52H51Cl2N18O2+ — CID 123153869

About 1-(4-chlorophenyl)-1-[2-[4-[6-[1-[[4-[4-[5-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

1-(4-chlorophenyl)-1-[2-[4-[6-[1-[[4-[4-[5-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 123153869) has the molecular formula C52H51Cl2N18O2+ and a molecular weight of 1031.01 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-[2-[4-[6-[1-[[4-[4-[5-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-1-[2-[4-[6-[1-[[4-[4-[5-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• PubChem CID: 123153869
• Molecular Formula: C52H51Cl2N18O2+
• Molecular Weight: 1031.01 g/mol
• Exact Mass: 1029.38
• IUPAC Name: 1-(4-chlorophenyl)-1-[2-[4-[6-[1-[[4-[4-[5-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• SMILES: Cn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(O)c6ccc(Cl)cc6)cn5)CC4)[n+](Cn4cc(-c5cc6c(N7CCN(c8ncc(C(C)(O)c9ccc(Cl)cc9)cn8)CC7)ncnn6c5)cn4)cnn3c2)cn1
• InChI: InChI=1S/C52H51Cl2N18O2/c1-51(73,39-4-8-43(53)9-5-39)41-24-55-49(56-25-41)67-16-12-65(13-17-67)47-45-20-35(30-71(45)62-32-59-47)38-23-61-70(29-38)34-69-33-63-72-31-36(37-22-60-64(3)28-37)21-46(72)48(69)66-14-18-68(19-15-66)50-57-26-42(27-58-50)52(2,74)40-6-10-44(54)11-7-40/h4-11,20-33,73-74H,12-19,34H2,1-3H3/q+1
• InChIKey: PTTFVWHMBQGKLX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 191.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.01
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(4-chlorophenyl)-1-[2-[4-[6-[1-[[4-[4-[5-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 123153869) is 1-(4-chlorophenyl)-1-[2-[4-[6-[1-[[4-[4-[5-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

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

The canonical SMILES for 1-(4-chlorophenyl)-1-[2-[4-[6-[1-[[4-[4-[5-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is Cn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(O)c6ccc(Cl)cc6)cn5)CC4)[n+](Cn4cc(-c5cc6c(N7CCN(c8ncc(C(C)(O)c9ccc(Cl)cc9)cn8)CC7)ncnn6c5)cn4)cnn3c2)cn1.

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

The InChIKey is PTTFVWHMBQGKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51Cl2N18O2/c1-51(73,39-4-8-43(53)9-5-39)41-24-55-49(56-25-41)67-16-12-65(13-17-67)47-45-20-35(30-71(45)62-32-59-47)38-23-61-70(29-38)34-69-33-63-72-31-36(37-22-60-64(3)28-37)21-46(72)48(69)66-14-18-68(19-15-66)50-57-26-42(27-58-50)52(2,74)40-6-10-44(54)11-7-40/h4-11,20-33,73-74H,12-19,34H2,1-3H3/q+1.

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

1-(4-chlorophenyl)-1-[2-[4-[6-[1-[[4-[4-[5-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 1031.01 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-1-[2-[4-[6-[1-[[4-[4-[5-[1-(4-chlorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 123153869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).