[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol

C25H24FN9OS — CID 118032930

About [(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol

[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol (PubChem CID 118032930) has the molecular formula C25H24FN9OS and a molecular weight of 517.59 g/mol. Its IUPAC name is [(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol
• PubChem CID: 118032930
• Molecular Formula: C25H24FN9OS
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.18
• IUPAC Name: [(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol
• SMILES: Cn1cc(-c2cc3c(N4CCN(c5ncc(Sc6ccccc6F)cn5)[C@H](CO)C4)ncnn3c2)cn1
• InChI: InChI=1S/C25H24FN9OS/c1-32-12-18(9-30-32)17-8-22-24(29-16-31-35(22)13-17)33-6-7-34(19(14-33)15-36)25-27-10-20(11-28-25)37-23-5-3-2-4-21(23)26/h2-5,8-13,16,19,36H,6-7,14-15H2,1H3/t19-/m0/s1
• InChIKey: YVRJNNUMUYEWAJ-IBGZPJMESA-N
• XLogP: 2.90
• TPSA: 100.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol?

The IUPAC name of [(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol (CID 118032930) is [(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol is Cn1cc(-c2cc3c(N4CCN(c5ncc(Sc6ccccc6F)cn5)[C@H](CO)C4)ncnn3c2)cn1.

What is the InChIKey of [(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol?

The InChIKey is YVRJNNUMUYEWAJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24FN9OS/c1-32-12-18(9-30-32)17-8-22-24(29-16-31-35(22)13-17)33-6-7-34(19(14-33)15-36)25-27-10-20(11-28-25)37-23-5-3-2-4-21(23)26/h2-5,8-13,16,19,36H,6-7,14-15H2,1H3/t19-/m0/s1.

What are the key properties of [(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol?

[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol has a molecular weight of 517.59 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol is sourced from PubChem (CID 118032930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).