6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;tert-butyl (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate

C72H86BBrF2N20O8S2 — CID 160945010

About 6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;tert-butyl (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate

6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;tert-butyl (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate (PubChem CID 160945010) has the molecular formula C72H86BBrF2N20O8S2 and a molecular weight of 1552.46 g/mol. Its IUPAC name is 6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;tert-butyl (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;tert-butyl (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 160945010
• Molecular Formula: C72H86BBrF2N20O8S2
• Molecular Weight: 1552.46 g/mol
• Exact Mass: 1550.56
• IUPAC Name: 6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;tert-butyl (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(-c3cc4c(N5CCN(c6ncc(Sc7ccccc7F)cn6)CC5)ncnn4c3)cn2)C1.CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1.Fc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1
• InChI: InChI=1S/C33H37FN10O3S.C20H17BrFN7S.C19H32BN3O5/c1-33(2,3)47-32(45)42-12-13-46-25(20-42)21-43-18-24(15-38-43)23-14-28-30(37-22-39-44(28)19-23)40-8-10-41(11-9-40)31-35-16-26(17-36-31)48-29-7-5-4-6-27(29)34;21-14-9-17-19(25-13-26-29(17)12-14)27-5-7-28(8-6-27)20-23-10-15(11-24-20)30-18-4-2-1-3-16(18)22;1-17(2,3)26-16(24)22-8-9-25-15(12-22)13-23-11-14(10-21-23)20-27-18(4,5)19(6,7)28-20/h4-7,14-19,22,25H,8-13,20-21H2,1-3H3;1-4,9-13H,5-8H2;10-11,15H,8-9,12-13H2,1-7H3/t25-;;15-/m0.0/s1
• InChIKey: SUZOVWNGLRKPKD-WBDHYXEJSA-N
• XLogP: 10.35
• TPSA: 256.54 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.46
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;tert-butyl (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate?

The IUPAC name of 6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;tert-butyl (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate (CID 160945010) is 6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;tert-butyl (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate.

What is the SMILES notation for 6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;tert-butyl (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate?

The canonical SMILES for 6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;tert-butyl (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(-c3cc4c(N5CCN(c6ncc(Sc7ccccc7F)cn6)CC5)ncnn4c3)cn2)C1.CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1.Fc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1.

What is the InChIKey of 6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;tert-butyl (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate?

The InChIKey is SUZOVWNGLRKPKD-WBDHYXEJSA-N. The full InChI is InChI=1S/C33H37FN10O3S.C20H17BrFN7S.C19H32BN3O5/c1-33(2,3)47-32(45)42-12-13-46-25(20-42)21-43-18-24(15-38-43)23-14-28-30(37-22-39-44(28)19-23)40-8-10-41(11-9-40)31-35-16-26(17-36-31)48-29-7-5-4-6-27(29)34;21-14-9-17-19(25-13-26-29(17)12-14)27-5-7-28(8-6-27)20-23-10-15(11-24-20)30-18-4-2-1-3-16(18)22;1-17(2,3)26-16(24)22-8-9-25-15(12-22)13-23-11-14(10-21-23)20-27-18(4,5)19(6,7)28-20/h4-7,14-19,22,25H,8-13,20-21H2,1-3H3;1-4,9-13H,5-8H2;10-11,15H,8-9,12-13H2,1-7H3/t25-;;15-/m0.0/s1.

What are the key properties of 6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;tert-butyl (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate?

6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;tert-butyl (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate has a molecular weight of 1552.46 g/mol, XLogP of 10.35, 14 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;tert-butyl (2S)-2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 160945010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).