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

C29H28FN7O2 — CID 118032936

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

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118032936) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• PubChem CID: 118032936
• Molecular Formula: C29H28FN7O2
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.23
• IUPAC Name: (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• SMILES: COc1ccc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cc1
• InChI: InChI=1S/C29H28FN7O2/c1-29(38,22-5-7-24(30)8-6-22)23-16-31-28(32-17-23)36-13-11-35(12-14-36)27-26-15-21(18-37(26)34-19-33-27)20-3-9-25(39-2)10-4-20/h3-10,15-19,38H,11-14H2,1-2H3/t29-/m0/s1
• InChIKey: XBCQOKINRQAZKD-LJAQVGFWSA-N
• XLogP: 3.92
• TPSA: 91.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118032936) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

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

The canonical SMILES for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is COc1ccc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cc1.

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

The InChIKey is XBCQOKINRQAZKD-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H28FN7O2/c1-29(38,22-5-7-24(30)8-6-22)23-16-31-28(32-17-23)36-13-11-35(12-14-36)27-26-15-21(18-37(26)34-19-33-27)20-3-9-25(39-2)10-4-20/h3-10,15-19,38H,11-14H2,1-2H3/t29-/m0/s1.

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

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 525.59 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118032936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).