5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole

C26H25FN8S — CID 118034478

About 5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole

5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole (PubChem CID 118034478) has the molecular formula C26H25FN8S and a molecular weight of 500.61 g/mol. Its IUPAC name is 5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole.

Molecular Properties

• Compound Name: 5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole
• PubChem CID: 118034478
• Molecular Formula: C26H25FN8S
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.19
• IUPAC Name: 5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole
• SMILES: Cc1ncc(-c2cc3c(N4CCN(c5ncc([C@H](C)c6ccc(F)cc6)cn5)CC4)ncnn3c2)s1
• InChI: InChI=1S/C26H25FN8S/c1-17(19-3-5-22(27)6-4-19)21-12-29-26(30-13-21)34-9-7-33(8-10-34)25-23-11-20(15-35(23)32-16-31-25)24-14-28-18(2)36-24/h3-6,11-17H,7-10H2,1-2H3/t17-/m1/s1
• InChIKey: ZSTZOISKQLXETL-QGZVFWFLSA-N
• XLogP: 4.57
• TPSA: 75.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole?

The IUPAC name of 5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole (CID 118034478) is 5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole.

What is the SMILES notation for 5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole?

The canonical SMILES for 5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole is Cc1ncc(-c2cc3c(N4CCN(c5ncc([C@H](C)c6ccc(F)cc6)cn5)CC4)ncnn3c2)s1.

What is the InChIKey of 5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole?

The InChIKey is ZSTZOISKQLXETL-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25FN8S/c1-17(19-3-5-22(27)6-4-19)21-12-29-26(30-13-21)34-9-7-33(8-10-34)25-23-11-20(15-35(23)32-16-31-25)24-14-28-18(2)36-24/h3-6,11-17H,7-10H2,1-2H3/t17-/m1/s1.

What are the key properties of 5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole?

5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole has a molecular weight of 500.61 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 118034478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).