(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;trans-(1S,2S)-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]cyclobutan-1-ol;trans-(1S,2S)-2-(4-bromopyrazol-1-yl)cyclobutan-1-ol

C64H74BBrF2N20O4 — CID 157414705

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;trans-(1S,2S)-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]cyclobutan-1-ol;trans-(1S,2S)-2-(4-bromopyrazol-1-yl)cyclobutan-1-ol

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;trans-(1S,2S)-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]cyclobutan-1-ol;trans-(1S,2S)-2-(4-bromopyrazol-1-yl)cyclobutan-1-ol (PubChem CID 157414705) has the molecular formula C64H74BBrF2N20O4 and a molecular weight of 1316.14 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;trans-(1S,2S)-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]cyclobutan-1-ol;trans-(1S,2S)-2-(4-bromopyrazol-1-yl)cyclobutan-1-ol.

Molecular Properties

• Compound Name: (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;trans-(1S,2S)-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]cyclobutan-1-ol;trans-(1S,2S)-2-(4-bromopyrazol-1-yl)cyclobutan-1-ol
• PubChem CID: 157414705
• Molecular Formula: C64H74BBrF2N20O4
• Molecular Weight: 1316.14 g/mol
• Exact Mass: 1314.54
• IUPAC Name: (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;trans-(1S,2S)-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]cyclobutan-1-ol;trans-(1S,2S)-2-(4-bromopyrazol-1-yl)cyclobutan-1-ol
• SMILES: CC1(C)OB(c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)OC1(C)C.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@H]6CC[C@@H]6O)c5)cc34)CC2)nc1.O[C@H]1CC[C@@H]1n1cc(Br)cn1
• InChI: InChI=1S/C29H31FN10O.C28H34BFN8O2.C7H9BrN2O/c1-29(31,21-2-4-23(30)5-3-21)22-14-32-28(33-15-22)38-10-8-37(9-11-38)27-25-12-19(16-40(25)36-18-34-27)20-13-35-39(17-20)24-6-7-26(24)41;1-26(2)27(3,4)40-29(39-26)21-14-23-24(34-18-35-38(23)17-21)36-10-12-37(13-11-36)25-32-15-20(16-33-25)28(5,31)19-6-8-22(30)9-7-19;8-5-3-9-10(4-5)6-1-2-7(6)11/h2-5,12-18,24,26,41H,6-11,31H2,1H3;6-9,14-18H,10-13,31H2,1-5H3;3-4,6-7,11H,1-2H2/t24-,26-,29-;28-;6-,7-/m000/s1
• InChIKey: BORYWBJSCXPQLM-MNTHOZSUSA-N
• XLogP: 6.61
• TPSA: 271.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.14
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;trans-(1S,2S)-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]cyclobutan-1-ol;trans-(1S,2S)-2-(4-bromopyrazol-1-yl)cyclobutan-1-ol?

The IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;trans-(1S,2S)-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]cyclobutan-1-ol;trans-(1S,2S)-2-(4-bromopyrazol-1-yl)cyclobutan-1-ol (CID 157414705) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;trans-(1S,2S)-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]cyclobutan-1-ol;trans-(1S,2S)-2-(4-bromopyrazol-1-yl)cyclobutan-1-ol.

What is the SMILES notation for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;trans-(1S,2S)-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]cyclobutan-1-ol;trans-(1S,2S)-2-(4-bromopyrazol-1-yl)cyclobutan-1-ol?

The canonical SMILES for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;trans-(1S,2S)-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]cyclobutan-1-ol;trans-(1S,2S)-2-(4-bromopyrazol-1-yl)cyclobutan-1-ol is CC1(C)OB(c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)OC1(C)C.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@H]6CC[C@@H]6O)c5)cc34)CC2)nc1.O[C@H]1CC[C@@H]1n1cc(Br)cn1.

What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;trans-(1S,2S)-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]cyclobutan-1-ol;trans-(1S,2S)-2-(4-bromopyrazol-1-yl)cyclobutan-1-ol?

The InChIKey is BORYWBJSCXPQLM-MNTHOZSUSA-N. The full InChI is InChI=1S/C29H31FN10O.C28H34BFN8O2.C7H9BrN2O/c1-29(31,21-2-4-23(30)5-3-21)22-14-32-28(33-15-22)38-10-8-37(9-11-38)27-25-12-19(16-40(25)36-18-34-27)20-13-35-39(17-20)24-6-7-26(24)41;1-26(2)27(3,4)40-29(39-26)21-14-23-24(34-18-35-38(23)17-21)36-10-12-37(13-11-36)25-32-15-20(16-33-25)28(5,31)19-6-8-22(30)9-7-19;8-5-3-9-10(4-5)6-1-2-7(6)11/h2-5,12-18,24,26,41H,6-11,31H2,1H3;6-9,14-18H,10-13,31H2,1-5H3;3-4,6-7,11H,1-2H2/t24-,26-,29-;28-;6-,7-/m000/s1.

What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;trans-(1S,2S)-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]cyclobutan-1-ol;trans-(1S,2S)-2-(4-bromopyrazol-1-yl)cyclobutan-1-ol?

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;trans-(1S,2S)-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]cyclobutan-1-ol;trans-(1S,2S)-2-(4-bromopyrazol-1-yl)cyclobutan-1-ol has a molecular weight of 1316.14 g/mol, XLogP of 6.61, 12 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;trans-(1S,2S)-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]cyclobutan-1-ol;trans-(1S,2S)-2-(4-bromopyrazol-1-yl)cyclobutan-1-ol is sourced from PubChem (CID 157414705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).