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

C27H28FN9O — CID 118032914

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

(1S)-1-(4-fluoro-2-methylphenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118032914) has the molecular formula C27H28FN9O and a molecular weight of 513.58 g/mol. Its IUPAC name is (1S)-1-(4-fluoro-2-methylphenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-(4-fluoro-2-methylphenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• PubChem CID: 118032914
• Molecular Formula: C27H28FN9O
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.24
• IUPAC Name: (1S)-1-(4-fluoro-2-methylphenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• SMILES: Cc1cc(F)ccc1[C@](C)(O)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1
• InChI: InChI=1S/C27H28FN9O/c1-18-10-22(28)4-5-23(18)27(2,38)21-13-29-26(30-14-21)36-8-6-35(7-9-36)25-24-11-19(16-37(24)33-17-31-25)20-12-32-34(3)15-20/h4-5,10-17,38H,6-9H2,1-3H3/t27-/m1/s1
• InChIKey: YHHGBLOVDKWUKF-HHHXNRCGSA-N
• XLogP: 2.95
• TPSA: 100.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1S)-1-(4-fluoro-2-methylphenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118032914) is (1S)-1-(4-fluoro-2-methylphenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)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-fluoro-2-methylphenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The canonical SMILES for (1S)-1-(4-fluoro-2-methylphenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is Cc1cc(F)ccc1[C@](C)(O)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1.

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

The InChIKey is YHHGBLOVDKWUKF-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H28FN9O/c1-18-10-22(28)4-5-23(18)27(2,38)21-13-29-26(30-14-21)36-8-6-35(7-9-36)25-24-11-19(16-37(24)33-17-31-25)20-12-32-34(3)15-20/h4-5,10-17,38H,6-9H2,1-3H3/t27-/m1/s1.

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

(1S)-1-(4-fluoro-2-methylphenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 513.58 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-fluoro-2-methylphenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118032914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).