(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

C29H31FN10O — CID 155190322

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (PubChem CID 155190322) has the molecular formula C29H31FN10O and a molecular weight of 554.63 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.

Molecular Properties

• Compound Name: (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
• PubChem CID: 155190322
• Molecular Formula: C29H31FN10O
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.27
• IUPAC Name: (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
• SMILES: C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@H]6CCOC6)c5)cc34)CC2)nc1
• InChI: InChI=1S/C29H31FN10O/c1-29(31,22-2-4-24(30)5-3-22)23-14-32-28(33-15-23)38-9-7-37(8-10-38)27-26-12-20(16-40(26)36-19-34-27)21-13-35-39(17-21)25-6-11-41-18-25/h2-5,12-17,19,25H,6-11,18,31H2,1H3/t25-,29-/m0/s1
• InChIKey: ASTMKBTYHRFVMB-SVEHJYQDSA-N
• XLogP: 3.03
• TPSA: 115.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?

The IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (CID 155190322) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.

What is the SMILES notation for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?

The canonical SMILES for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@H]6CCOC6)c5)cc34)CC2)nc1.

What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?

The InChIKey is ASTMKBTYHRFVMB-SVEHJYQDSA-N. The full InChI is InChI=1S/C29H31FN10O/c1-29(31,22-2-4-24(30)5-3-22)23-14-32-28(33-15-23)38-9-7-37(8-10-38)27-26-12-20(16-40(26)36-19-34-27)21-13-35-39(17-21)25-6-11-41-18-25/h2-5,12-17,19,25H,6-11,18,31H2,1H3/t25-,29-/m0/s1.

What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine has a molecular weight of 554.63 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 155190322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).