(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-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide

C78H104BBrF2IN20O10S- — CID 158860887

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-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-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-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide (PubChem CID 158860887) has the molecular formula C78H104BBrF2IN20O10S- and a molecular weight of 1769.50 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-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-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-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide
• PubChem CID: 158860887
• Molecular Formula: C78H104BBrF2IN20O10S-
• Molecular Weight: 1769.50 g/mol
• Exact Mass: 1767.63
• 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-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide
• SMILES: C.CC1(C)OB(c2cnn(C3CCOCC3)c2)OC1(C)C.CS(=O)(=O)OC1CCOCC1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C6CCOCC6)c5)cc34)CC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1.OC1CCOCC1.[I-]
• InChI: InChI=1S/C30H33FN10O.C22H22BrFN8.C14H23BN2O3.C6H12O4S.C5H10O2.CH4.HI/c1-30(32,23-2-4-25(31)5-3-23)24-16-33-29(34-17-24)39-10-8-38(9-11-39)28-27-14-21(18-41(27)37-20-35-28)22-15-36-40(19-22)26-6-12-42-13-7-26;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;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-5-7-18-8-6-12;1-11(7,8)10-6-2-4-9-5-3-6;6-5-1-3-7-4-2-5;;/h2-5,14-20,26H,6-13,32H2,1H3;2-5,10-14H,6-9,25H2,1H3;9-10,12H,5-8H2,1-4H3;6H,2-5H2,1H3;5-6H,1-4H2;1H4;1H/p-1/t30-;22-;;;;;/m00...../s1
• InChIKey: ZZLWTMJCLUFZHS-JOSHTAENSA-M
• XLogP: 5.87
• TPSA: 331.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1769.50
LogP ≤ 5	5.87
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-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-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-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide (CID 158860887) 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-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-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-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-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-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide is C.CC1(C)OB(c2cnn(C3CCOCC3)c2)OC1(C)C.CS(=O)(=O)OC1CCOCC1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C6CCOCC6)c5)cc34)CC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1.OC1CCOCC1.[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-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide?

The InChIKey is ZZLWTMJCLUFZHS-JOSHTAENSA-M. The full InChI is InChI=1S/C30H33FN10O.C22H22BrFN8.C14H23BN2O3.C6H12O4S.C5H10O2.CH4.HI/c1-30(32,23-2-4-25(31)5-3-23)24-16-33-29(34-17-24)39-10-8-38(9-11-39)28-27-14-21(18-41(27)37-20-35-28)22-15-36-40(19-22)26-6-12-42-13-7-26;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;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-5-7-18-8-6-12;1-11(7,8)10-6-2-4-9-5-3-6;6-5-1-3-7-4-2-5;;/h2-5,14-20,26H,6-13,32H2,1H3;2-5,10-14H,6-9,25H2,1H3;9-10,12H,5-8H2,1-4H3;6H,2-5H2,1H3;5-6H,1-4H2;1H4;1H/p-1/t30-;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-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-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-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide has a molecular weight of 1769.50 g/mol, XLogP of 5.87, 14 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-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;methane;oxan-4-ol;oxan-4-yl methanesulfonate;1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;iodide is sourced from PubChem (CID 158860887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).