1-[2-[4-[6-[1-[[4-[4-[5-(1-hydroxy-1-phenylethyl)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]-1-phenylethanol

C52H53N18O2+ — CID 123910954

About 1-[2-[4-[6-[1-[[4-[4-[5-(1-hydroxy-1-phenylethyl)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]-1-phenylethanol

1-[2-[4-[6-[1-[[4-[4-[5-(1-hydroxy-1-phenylethyl)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]-1-phenylethanol (PubChem CID 123910954) has the molecular formula C52H53N18O2+ and a molecular weight of 962.12 g/mol. Its IUPAC name is 1-[2-[4-[6-[1-[[4-[4-[5-(1-hydroxy-1-phenylethyl)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]-1-phenylethanol.

Molecular Properties

• Compound Name: 1-[2-[4-[6-[1-[[4-[4-[5-(1-hydroxy-1-phenylethyl)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]-1-phenylethanol
• PubChem CID: 123910954
• Molecular Formula: C52H53N18O2+
• Molecular Weight: 962.12 g/mol
• Exact Mass: 961.46
• IUPAC Name: 1-[2-[4-[6-[1-[[4-[4-[5-(1-hydroxy-1-phenylethyl)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]-1-phenylethanol
• SMILES: Cn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(O)c6ccccc6)cn5)CC4)[n+](Cn4cc(-c5cc6c(N7CCN(c8ncc(C(C)(O)c9ccccc9)cn8)CC7)ncnn6c5)cn4)cnn3c2)cn1
• InChI: InChI=1S/C52H53N18O2/c1-51(71,41-10-6-4-7-11-41)43-26-53-49(54-27-43)65-18-14-63(15-19-65)47-45-22-37(32-69(45)60-34-57-47)40-25-59-68(31-40)36-67-35-61-70-33-38(39-24-58-62(3)30-39)23-46(70)48(67)64-16-20-66(21-17-64)50-55-28-44(29-56-50)52(2,72)42-12-8-5-9-13-42/h4-13,22-35,71-72H,14-21,36H2,1-3H3/q+1
• InChIKey: CKDUQKGQRQRTRQ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 191.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.12
LogP ≤ 5	4.18
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-[2-[4-[6-[1-[[4-[4-[5-(1-hydroxy-1-phenylethyl)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]-1-phenylethanol?

The IUPAC name of 1-[2-[4-[6-[1-[[4-[4-[5-(1-hydroxy-1-phenylethyl)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]-1-phenylethanol (CID 123910954) is 1-[2-[4-[6-[1-[[4-[4-[5-(1-hydroxy-1-phenylethyl)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]-1-phenylethanol.

What is the SMILES notation for 1-[2-[4-[6-[1-[[4-[4-[5-(1-hydroxy-1-phenylethyl)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]-1-phenylethanol?

The canonical SMILES for 1-[2-[4-[6-[1-[[4-[4-[5-(1-hydroxy-1-phenylethyl)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]-1-phenylethanol is Cn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(O)c6ccccc6)cn5)CC4)[n+](Cn4cc(-c5cc6c(N7CCN(c8ncc(C(C)(O)c9ccccc9)cn8)CC7)ncnn6c5)cn4)cnn3c2)cn1.

What is the InChIKey of 1-[2-[4-[6-[1-[[4-[4-[5-(1-hydroxy-1-phenylethyl)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]-1-phenylethanol?

The InChIKey is CKDUQKGQRQRTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53N18O2/c1-51(71,41-10-6-4-7-11-41)43-26-53-49(54-27-43)65-18-14-63(15-19-65)47-45-22-37(32-69(45)60-34-57-47)40-25-59-68(31-40)36-67-35-61-70-33-38(39-24-58-62(3)30-39)23-46(70)48(67)64-16-20-66(21-17-64)50-55-28-44(29-56-50)52(2,72)42-12-8-5-9-13-42/h4-13,22-35,71-72H,14-21,36H2,1-3H3/q+1.

What are the key properties of 1-[2-[4-[6-[1-[[4-[4-[5-(1-hydroxy-1-phenylethyl)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]-1-phenylethanol?

1-[2-[4-[6-[1-[[4-[4-[5-(1-hydroxy-1-phenylethyl)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]-1-phenylethanol has a molecular weight of 962.12 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[6-[1-[[4-[4-[5-(1-hydroxy-1-phenylethyl)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]-1-phenylethanol is sourced from PubChem (CID 123910954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).