5-(2-fluorophenyl)sulfanyl-2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-4-amine

C24H23FN10S — CID 118032891

About 5-(2-fluorophenyl)sulfanyl-2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-4-amine

5-(2-fluorophenyl)sulfanyl-2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 118032891) has the molecular formula C24H23FN10S and a molecular weight of 502.58 g/mol. Its IUPAC name is 5-(2-fluorophenyl)sulfanyl-2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(2-fluorophenyl)sulfanyl-2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-4-amine
• PubChem CID: 118032891
• Molecular Formula: C24H23FN10S
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.18
• IUPAC Name: 5-(2-fluorophenyl)sulfanyl-2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-4-amine
• SMILES: Cn1cc(-c2cc3c(N4CCN(c5ncc(Sc6ccccc6F)c(N)n5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C24H23FN10S/c1-32-13-17(11-29-32)16-10-19-23(28-15-30-35(19)14-16)33-6-8-34(9-7-33)24-27-12-21(22(26)31-24)36-20-5-3-2-4-18(20)25/h2-5,10-15H,6-9H2,1H3,(H2,26,27,31)
• InChIKey: LPTNWPJTCGLERD-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 106.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-(2-fluorophenyl)sulfanyl-2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-4-amine (CID 118032891) is 5-(2-fluorophenyl)sulfanyl-2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-4-amine.

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

The canonical SMILES for 5-(2-fluorophenyl)sulfanyl-2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-4-amine is Cn1cc(-c2cc3c(N4CCN(c5ncc(Sc6ccccc6F)c(N)n5)CC4)ncnn3c2)cn1.

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

The InChIKey is LPTNWPJTCGLERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN10S/c1-32-13-17(11-29-32)16-10-19-23(28-15-30-35(19)14-16)33-6-8-34(9-7-33)24-27-12-21(22(26)31-24)36-20-5-3-2-4-18(20)25/h2-5,10-15H,6-9H2,1H3,(H2,26,27,31).

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

5-(2-fluorophenyl)sulfanyl-2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 502.58 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluorophenyl)sulfanyl-2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 118032891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).