3-[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;(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;iodide

C51H53BrF2IN18O- — CID 158151773

About 3-[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;(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;iodide

3-[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;(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;iodide (PubChem CID 158151773) has the molecular formula C51H53BrF2IN18O- and a molecular weight of 1178.91 g/mol. Its IUPAC name is 3-[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;(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;iodide.

Molecular Properties

• Compound Name: 3-[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;(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;iodide
• PubChem CID: 158151773
• Molecular Formula: C51H53BrF2IN18O-
• Molecular Weight: 1178.91 g/mol
• Exact Mass: 1177.29
• IUPAC Name: 3-[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;(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;iodide
• SMILES: C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C6CC(O)C6)c5)cc34)CC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1.[I-]
• InChI: InChI=1S/C29H31FN10O.C22H22BrFN8.HI/c1-29(31,21-2-4-23(30)5-3-21)22-14-32-28(33-15-22)38-8-6-37(7-9-38)27-26-10-19(16-40(26)36-18-34-27)20-13-35-39(17-20)24-11-25(41)12-24;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;/h2-5,10,13-18,24-25,41H,6-9,11-12,31H2,1H3;2-5,10-14H,6-9,25H2,1H3;1H/p-1/t24?,25?,29-;22-;/m00./s1
• InChIKey: COYIUQJKKQJKDW-WKBPADSJSA-M
• XLogP: 2.74
• TPSA: 214.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.91
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[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;(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;iodide?

The IUPAC name of 3-[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;(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;iodide (CID 158151773) is 3-[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;(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;iodide.

What is the SMILES notation for 3-[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;(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;iodide?

The canonical SMILES for 3-[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;(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;iodide is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C6CC(O)C6)c5)cc34)CC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1.[I-].

What is the InChIKey of 3-[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;(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;iodide?

The InChIKey is COYIUQJKKQJKDW-WKBPADSJSA-M. The full InChI is InChI=1S/C29H31FN10O.C22H22BrFN8.HI/c1-29(31,21-2-4-23(30)5-3-21)22-14-32-28(33-15-22)38-8-6-37(7-9-38)27-26-10-19(16-40(26)36-18-34-27)20-13-35-39(17-20)24-11-25(41)12-24;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;/h2-5,10,13-18,24-25,41H,6-9,11-12,31H2,1H3;2-5,10-14H,6-9,25H2,1H3;1H/p-1/t24?,25?,29-;22-;/m00./s1.

What are the key properties of 3-[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;(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;iodide?

3-[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;(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;iodide has a molecular weight of 1178.91 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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;(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;iodide is sourced from PubChem (CID 158151773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).