(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;methyl 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;diiodide

C80H102B2Br2F2I2N22O10-2 — CID 164948406

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;methyl 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;diiodide

(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;methyl 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;diiodide (PubChem CID 164948406) has the molecular formula C80H102B2Br2F2I2N22O10-2 and a molecular weight of 2005.08 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;methyl 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;diiodide.

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;methyl 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;diiodide
• PubChem CID: 164948406
• Molecular Formula: C80H102B2Br2F2I2N22O10-2
• Molecular Weight: 2005.08 g/mol
• Exact Mass: 2002.48
• 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;methyl 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;diiodide
• SMILES: CC1(C)OB(c2cn[nH]c2)OC1(C)C.COC(=O)C(C)(C)Br.COC(=O)C(C)(C)n1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.COC(=O)C(C)(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1.[I-].[I-]
• InChI: InChI=1S/C30H33FN10O2.C22H22BrFN8.C14H23BN2O4.C9H15BN2O2.C5H9BrO2.2HI/c1-29(2,27(42)43-4)41-18-21(14-36-41)20-13-25-26(35-19-37-40(25)17-20)38-9-11-39(12-10-38)28-33-15-23(16-34-28)30(3,32)22-5-7-24(31)8-6-22;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(2,11(18)19-7)17-9-10(8-16-17)15-20-13(3,4)14(5,6)21-15;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-5(2,6)4(7)8-3;;/h5-8,13-19H,9-12,32H2,1-4H3;2-5,10-14H,6-9,25H2,1H3;8-9H,1-7H3;5-6H,1-4H3,(H,11,12);1-3H3;2*1H/p-2/t30-;22-;;;;;/m00...../s1
• InChIKey: OVBVBOXBPWTBPF-JOSHTAENSA-L
• XLogP: 3.09
• TPSA: 357.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2005.08
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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;methyl 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;diiodide?

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;methyl 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;diiodide (CID 164948406) 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;methyl 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;diiodide.

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;methyl 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;diiodide?

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;methyl 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;diiodide is CC1(C)OB(c2cn[nH]c2)OC1(C)C.COC(=O)C(C)(C)Br.COC(=O)C(C)(C)n1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.COC(=O)C(C)(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1.[I-].[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;methyl 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;diiodide?

The InChIKey is OVBVBOXBPWTBPF-JOSHTAENSA-L. The full InChI is InChI=1S/C30H33FN10O2.C22H22BrFN8.C14H23BN2O4.C9H15BN2O2.C5H9BrO2.2HI/c1-29(2,27(42)43-4)41-18-21(14-36-41)20-13-25-26(35-19-37-40(25)17-20)38-9-11-39(12-10-38)28-33-15-23(16-34-28)30(3,32)22-5-7-24(31)8-6-22;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(2,11(18)19-7)17-9-10(8-16-17)15-20-13(3,4)14(5,6)21-15;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-5(2,6)4(7)8-3;;/h5-8,13-19H,9-12,32H2,1-4H3;2-5,10-14H,6-9,25H2,1H3;8-9H,1-7H3;5-6H,1-4H3,(H,11,12);1-3H3;2*1H/p-2/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;methyl 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;diiodide?

(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;methyl 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;diiodide has a molecular weight of 2005.08 g/mol, XLogP of 3.09, 16 rotatable bonds, 3 hydrogen bond donors, and 31 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;methyl 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-bromo-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;diiodide is sourced from PubChem (CID 164948406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).