4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-pyrazolidin-4-ylpyrrolo[2,1-f][1,2,4]triazine

C23H24FN9S — CID 155921731

About 4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-pyrazolidin-4-ylpyrrolo[2,1-f][1,2,4]triazine

4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-pyrazolidin-4-ylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 155921731) has the molecular formula C23H24FN9S and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-pyrazolidin-4-ylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

• Compound Name: 4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-pyrazolidin-4-ylpyrrolo[2,1-f][1,2,4]triazine
• PubChem CID: 155921731
• Molecular Formula: C23H24FN9S
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.19
• IUPAC Name: 4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-pyrazolidin-4-ylpyrrolo[2,1-f][1,2,4]triazine
• SMILES: Fc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(C5CNNC5)cc34)CC2)nc1
• InChI: InChI=1S/C23H24FN9S/c24-19-3-1-2-4-21(19)34-18-12-25-23(26-13-18)32-7-5-31(6-8-32)22-20-9-16(17-10-28-29-11-17)14-33(20)30-15-27-22/h1-4,9,12-15,17,28-29H,5-8,10-11H2
• InChIKey: LMFKUKYVLBFDSB-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 86.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-pyrazolidin-4-ylpyrrolo[2,1-f][1,2,4]triazine?

The IUPAC name of 4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-pyrazolidin-4-ylpyrrolo[2,1-f][1,2,4]triazine (CID 155921731) is 4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-pyrazolidin-4-ylpyrrolo[2,1-f][1,2,4]triazine.

What is the SMILES notation for 4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-pyrazolidin-4-ylpyrrolo[2,1-f][1,2,4]triazine?

The canonical SMILES for 4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-pyrazolidin-4-ylpyrrolo[2,1-f][1,2,4]triazine is Fc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(C5CNNC5)cc34)CC2)nc1.

What is the InChIKey of 4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-pyrazolidin-4-ylpyrrolo[2,1-f][1,2,4]triazine?

The InChIKey is LMFKUKYVLBFDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN9S/c24-19-3-1-2-4-21(19)34-18-12-25-23(26-13-18)32-7-5-31(6-8-32)22-20-9-16(17-10-28-29-11-17)14-33(20)30-15-27-22/h1-4,9,12-15,17,28-29H,5-8,10-11H2.

What are the key properties of 4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-pyrazolidin-4-ylpyrrolo[2,1-f][1,2,4]triazine?

4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-pyrazolidin-4-ylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 477.57 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-pyrazolidin-4-ylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 155921731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).