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

C29H28FN7O — CID 118032893

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methylphenyl)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-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118032893) has the molecular formula C29H28FN7O and a molecular weight of 509.59 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methylphenyl)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-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• PubChem CID: 118032893
• Molecular Formula: C29H28FN7O
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.23
• IUPAC Name: (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• SMILES: Cc1ccc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cc1
• InChI: InChI=1S/C29H28FN7O/c1-20-3-5-21(6-4-20)22-15-26-27(33-19-34-37(26)18-22)35-11-13-36(14-12-35)28-31-16-24(17-32-28)29(2,38)23-7-9-25(30)10-8-23/h3-10,15-19,38H,11-14H2,1-2H3/t29-/m0/s1
• InChIKey: NKZNHTOLFQJRPD-LJAQVGFWSA-N
• XLogP: 4.22
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methylphenyl)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-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118032893) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methylphenyl)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-methylphenyl)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-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is Cc1ccc(-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-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The InChIKey is NKZNHTOLFQJRPD-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H28FN7O/c1-20-3-5-21(6-4-20)22-15-26-27(33-19-34-37(26)18-22)35-11-13-36(14-12-35)28-31-16-24(17-32-28)29(2,38)23-7-9-25(30)10-8-23/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-methylphenyl)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-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 509.59 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118032893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).