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

C27H29FN10 — CID 118032897

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

(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine (PubChem CID 118032897) has the molecular formula C27H29FN10 and a molecular weight of 512.60 g/mol. Its IUPAC name is (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine.

Molecular Properties

• Compound Name: (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
• PubChem CID: 118032897
• Molecular Formula: C27H29FN10
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.26
• IUPAC Name: (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
• SMILES: CCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C27H29FN10/c1-3-37-16-20(13-33-37)19-12-24-25(32-18-34-38(24)17-19)35-8-10-36(11-9-35)26-30-14-22(15-31-26)27(2,29)21-4-6-23(28)7-5-21/h4-7,12-18H,3,8-11,29H2,1-2H3/t27-/m0/s1
• InChIKey: JUPUXYZMVBFXPK-MHZLTWQESA-N
• XLogP: 3.09
• TPSA: 106.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine (CID 118032897) is (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine.

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

The canonical SMILES for (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine is CCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.

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

The InChIKey is JUPUXYZMVBFXPK-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29FN10/c1-3-37-16-20(13-33-37)19-12-24-25(32-18-34-38(24)17-19)35-8-10-36(11-9-35)26-30-14-22(15-31-26)27(2,29)21-4-6-23(28)7-5-21/h4-7,12-18H,3,8-11,29H2,1-2H3/t27-/m0/s1.

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

(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine has a molecular weight of 512.60 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 118032897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).