(1S)-1-[2-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxetan-3-ylmethanol;oxetan-3-ylmethyl methanesulfonate;1-(oxetan-3-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide

C74H96BBrF2IN20O10S- — CID 158737891

About (1S)-1-[2-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxetan-3-ylmethanol;oxetan-3-ylmethyl methanesulfonate;1-(oxetan-3-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide

(1S)-1-[2-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxetan-3-ylmethanol;oxetan-3-ylmethyl methanesulfonate;1-(oxetan-3-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide (PubChem CID 158737891) has the molecular formula C74H96BBrF2IN20O10S- and a molecular weight of 1713.39 g/mol. Its IUPAC name is (1S)-1-[2-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxetan-3-ylmethanol;oxetan-3-ylmethyl methanesulfonate;1-(oxetan-3-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide.

Molecular Properties

• Compound Name: (1S)-1-[2-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxetan-3-ylmethanol;oxetan-3-ylmethyl methanesulfonate;1-(oxetan-3-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide
• PubChem CID: 158737891
• Molecular Formula: C74H96BBrF2IN20O10S-
• Molecular Weight: 1713.39 g/mol
• Exact Mass: 1711.56
• IUPAC Name: (1S)-1-[2-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxetan-3-ylmethanol;oxetan-3-ylmethyl methanesulfonate;1-(oxetan-3-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide
• SMILES: C.CC1(C)OB(c2cnn(CC3COC3)c2)OC1(C)C.CS(=O)(=O)OCC1COC1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(CC6COC6)c5)cc34)CC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1.OCC1COC1.[I-]
• InChI: InChI=1S/C29H31FN10O.C22H22BrFN8.C13H21BN2O3.C5H10O4S.C4H8O2.CH4.HI/c1-29(31,23-2-4-25(30)5-3-23)24-12-32-28(33-13-24)38-8-6-37(7-9-38)27-26-10-21(16-40(26)36-19-34-27)22-11-35-39(15-22)14-20-17-41-18-20;1-22(25,15-2-4-18(24)5-3-15)16-11-26-21(27-12-16)31-8-6-30(7-9-31)20-19-10-17(23)13-32(19)29-14-28-20;1-12(2)13(3,4)19-14(18-12)11-5-15-16(7-11)6-10-8-17-9-10;1-10(6,7)9-4-5-2-8-3-5;5-1-4-2-6-3-4;;/h2-5,10-13,15-16,19-20H,6-9,14,17-18,31H2,1H3;2-5,10-14H,6-9,25H2,1H3;5,7,10H,6,8-9H2,1-4H3;5H,2-4H2,1H3;4-5H,1-3H2;1H4;1H/p-1/t29-;22-;;;;;/m00...../s1
• InChIKey: GPWJADISOFGBIE-DQZVLUCQSA-M
• XLogP: 3.39
• TPSA: 331.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1713.39
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxetan-3-ylmethanol;oxetan-3-ylmethyl methanesulfonate;1-(oxetan-3-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide?

The IUPAC name of (1S)-1-[2-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxetan-3-ylmethanol;oxetan-3-ylmethyl methanesulfonate;1-(oxetan-3-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide (CID 158737891) is (1S)-1-[2-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxetan-3-ylmethanol;oxetan-3-ylmethyl methanesulfonate;1-(oxetan-3-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide.

What is the SMILES notation for (1S)-1-[2-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxetan-3-ylmethanol;oxetan-3-ylmethyl methanesulfonate;1-(oxetan-3-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide?

The canonical SMILES for (1S)-1-[2-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxetan-3-ylmethanol;oxetan-3-ylmethyl methanesulfonate;1-(oxetan-3-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide is C.CC1(C)OB(c2cnn(CC3COC3)c2)OC1(C)C.CS(=O)(=O)OCC1COC1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(CC6COC6)c5)cc34)CC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1.OCC1COC1.[I-].

What is the InChIKey of (1S)-1-[2-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxetan-3-ylmethanol;oxetan-3-ylmethyl methanesulfonate;1-(oxetan-3-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide?

The InChIKey is GPWJADISOFGBIE-DQZVLUCQSA-M. The full InChI is InChI=1S/C29H31FN10O.C22H22BrFN8.C13H21BN2O3.C5H10O4S.C4H8O2.CH4.HI/c1-29(31,23-2-4-25(30)5-3-23)24-12-32-28(33-13-24)38-8-6-37(7-9-38)27-26-10-21(16-40(26)36-19-34-27)22-11-35-39(15-22)14-20-17-41-18-20;1-22(25,15-2-4-18(24)5-3-15)16-11-26-21(27-12-16)31-8-6-30(7-9-31)20-19-10-17(23)13-32(19)29-14-28-20;1-12(2)13(3,4)19-14(18-12)11-5-15-16(7-11)6-10-8-17-9-10;1-10(6,7)9-4-5-2-8-3-5;5-1-4-2-6-3-4;;/h2-5,10-13,15-16,19-20H,6-9,14,17-18,31H2,1H3;2-5,10-14H,6-9,25H2,1H3;5,7,10H,6,8-9H2,1-4H3;5H,2-4H2,1H3;4-5H,1-3H2;1H4;1H/p-1/t29-;22-;;;;;/m00...../s1.

What are the key properties of (1S)-1-[2-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxetan-3-ylmethanol;oxetan-3-ylmethyl methanesulfonate;1-(oxetan-3-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide?

(1S)-1-[2-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxetan-3-ylmethanol;oxetan-3-ylmethyl methanesulfonate;1-(oxetan-3-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide has a molecular weight of 1713.39 g/mol, XLogP of 3.39, 18 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxetan-3-ylmethanol;oxetan-3-ylmethyl methanesulfonate;1-(oxetan-3-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide is sourced from PubChem (CID 158737891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).