[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol

C27H28FN9O — CID 118032908

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

[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol (PubChem CID 118032908) has the molecular formula C27H28FN9O and a molecular weight of 513.58 g/mol. Its IUPAC name is [(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol
• PubChem CID: 118032908
• Molecular Formula: C27H28FN9O
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.24
• IUPAC Name: [(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol
• SMILES: C[C@H](c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)C[C@H]2CO)nc1
• InChI: InChI=1S/C27H28FN9O/c1-18(19-3-5-23(28)6-4-19)21-10-29-27(30-11-21)36-8-7-35(15-24(36)16-38)26-25-9-20(14-37(25)33-17-31-26)22-12-32-34(2)13-22/h3-6,9-14,17-18,24,38H,7-8,15-16H2,1-2H3/t18-,24+/m1/s1
• InChIKey: IHLMARRUBCSKMP-KOSHJBKYSA-N
• XLogP: 2.90
• TPSA: 100.50 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	513.58
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol (CID 118032908) is [(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol.

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

The canonical SMILES for [(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol is C[C@H](c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)C[C@H]2CO)nc1.

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

The InChIKey is IHLMARRUBCSKMP-KOSHJBKYSA-N. The full InChI is InChI=1S/C27H28FN9O/c1-18(19-3-5-23(28)6-4-19)21-10-29-27(30-11-21)36-8-7-35(15-24(36)16-38)26-25-9-20(14-37(25)33-17-31-26)22-12-32-34(2)13-22/h3-6,9-14,17-18,24,38H,7-8,15-16H2,1-2H3/t18-,24+/m1/s1.

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

[(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol has a molecular weight of 513.58 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[5-[(1R)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol is sourced from PubChem (CID 118032908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).