(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;(3S)-oxolan-3-ol;[(3S)-oxolan-3-yl] methanesulfonate;1-[(3R)-oxolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide;hydroiodide

C53H77B2BrFI2N12O11S- — CID 160888729

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;(3S)-oxolan-3-ol;[(3S)-oxolan-3-yl] methanesulfonate;1-[(3R)-oxolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide;hydroiodide

(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;(3S)-oxolan-3-ol;[(3S)-oxolan-3-yl] methanesulfonate;1-[(3R)-oxolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide;hydroiodide (PubChem CID 160888729) has the molecular formula C53H77B2BrFI2N12O11S- and a molecular weight of 1464.67 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;(3S)-oxolan-3-ol;[(3S)-oxolan-3-yl] methanesulfonate;1-[(3R)-oxolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide;hydroiodide.

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;(3S)-oxolan-3-ol;[(3S)-oxolan-3-yl] methanesulfonate;1-[(3R)-oxolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide;hydroiodide
• PubChem CID: 160888729
• Molecular Formula: C53H77B2BrFI2N12O11S-
• Molecular Weight: 1464.67 g/mol
• Exact Mass: 1463.30
• 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;(3S)-oxolan-3-ol;[(3S)-oxolan-3-yl] methanesulfonate;1-[(3R)-oxolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide;hydroiodide
• SMILES: CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn([C@@H]3CCOC3)c2)OC1(C)C.CS(=O)(=O)O[C@H]1CCOC1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1.I.O[C@H]1CCOC1.[I-]
• InChI: InChI=1S/C22H22BrFN8.C13H21BN2O3.C9H15BN2O2.C5H10O4S.C4H8O2.2HI/c1-22(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)10-7-15-16(8-10)11-5-6-17-9-11;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-10(6,7)9-5-2-3-8-4-5;5-4-1-2-6-3-4;;/h2-5,10-14H,6-9,25H2,1H3;7-8,11H,5-6,9H2,1-4H3;5-6H,1-4H3,(H,11,12);5H,2-4H2,1H3;4-5H,1-3H2;2*1H/p-1/t22-;11-;;5-;4-;;/m01.00../s1
• InChIKey: ZBAPPNHXCSRDOO-GOKFFXKNSA-M
• XLogP: 1.96
• TPSA: 263.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1464.67
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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;(3S)-oxolan-3-ol;[(3S)-oxolan-3-yl] methanesulfonate;1-[(3R)-oxolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide;hydroiodide?

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;(3S)-oxolan-3-ol;[(3S)-oxolan-3-yl] methanesulfonate;1-[(3R)-oxolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide;hydroiodide (CID 160888729) 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;(3S)-oxolan-3-ol;[(3S)-oxolan-3-yl] methanesulfonate;1-[(3R)-oxolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide;hydroiodide.

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;(3S)-oxolan-3-ol;[(3S)-oxolan-3-yl] methanesulfonate;1-[(3R)-oxolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide;hydroiodide?

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;(3S)-oxolan-3-ol;[(3S)-oxolan-3-yl] methanesulfonate;1-[(3R)-oxolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide;hydroiodide is CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn([C@@H]3CCOC3)c2)OC1(C)C.CS(=O)(=O)O[C@H]1CCOC1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1.I.O[C@H]1CCOC1.[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;(3S)-oxolan-3-ol;[(3S)-oxolan-3-yl] methanesulfonate;1-[(3R)-oxolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide;hydroiodide?

The InChIKey is ZBAPPNHXCSRDOO-GOKFFXKNSA-M. The full InChI is InChI=1S/C22H22BrFN8.C13H21BN2O3.C9H15BN2O2.C5H10O4S.C4H8O2.2HI/c1-22(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)10-7-15-16(8-10)11-5-6-17-9-11;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-10(6,7)9-5-2-3-8-4-5;5-4-1-2-6-3-4;;/h2-5,10-14H,6-9,25H2,1H3;7-8,11H,5-6,9H2,1-4H3;5-6H,1-4H3,(H,11,12);5H,2-4H2,1H3;4-5H,1-3H2;2*1H/p-1/t22-;11-;;5-;4-;;/m01.00../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;(3S)-oxolan-3-ol;[(3S)-oxolan-3-yl] methanesulfonate;1-[(3R)-oxolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide;hydroiodide?

(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;(3S)-oxolan-3-ol;[(3S)-oxolan-3-yl] methanesulfonate;1-[(3R)-oxolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide;hydroiodide has a molecular weight of 1464.67 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 22 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;(3S)-oxolan-3-ol;[(3S)-oxolan-3-yl] methanesulfonate;1-[(3R)-oxolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide;hydroiodide is sourced from PubChem (CID 160888729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).