(1S)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine

C28H27FN8 — CID 118032870

About (1S)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine

(1S)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine (PubChem CID 118032870) has the molecular formula C28H27FN8 and a molecular weight of 494.58 g/mol. Its IUPAC name is (1S)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine.

Molecular Properties

• Compound Name: (1S)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine
• PubChem CID: 118032870
• Molecular Formula: C28H27FN8
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.23
• IUPAC Name: (1S)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine
• SMILES: C[C@](N)(c1ccccc1)c1cnc(N2CCN(c3ncnn4cc(-c5ccc(F)cc5)cc34)CC2)nc1
• InChI: InChI=1S/C28H27FN8/c1-28(30,22-5-3-2-4-6-22)23-16-31-27(32-17-23)36-13-11-35(12-14-36)26-25-15-21(18-37(25)34-19-33-26)20-7-9-24(29)10-8-20/h2-10,15-19H,11-14,30H2,1H3/t28-/m0/s1
• InChIKey: MTJWFKJUOUUASD-NDEPHWFRSA-N
• XLogP: 3.87
• TPSA: 88.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1S)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine (CID 118032870) is (1S)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine.

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

The canonical SMILES for (1S)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine is C[C@](N)(c1ccccc1)c1cnc(N2CCN(c3ncnn4cc(-c5ccc(F)cc5)cc34)CC2)nc1.

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

The InChIKey is MTJWFKJUOUUASD-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27FN8/c1-28(30,22-5-3-2-4-6-22)23-16-31-27(32-17-23)36-13-11-35(12-14-36)26-25-15-21(18-37(25)34-19-33-26)20-7-9-24(29)10-8-20/h2-10,15-19H,11-14,30H2,1H3/t28-/m0/s1.

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

(1S)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine has a molecular weight of 494.58 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine is sourced from PubChem (CID 118032870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).