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;(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;methane

C62H70F2N20O4S2 — CID 158870562

About 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;(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;methane

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;(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;methane (PubChem CID 158870562) has the molecular formula C62H70F2N20O4S2 and a molecular weight of 1261.51 g/mol. Its IUPAC name is 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;(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;methane.

Molecular Properties

• Compound Name: 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;(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;methane
• PubChem CID: 158870562
• Molecular Formula: C62H70F2N20O4S2
• Molecular Weight: 1261.51 g/mol
• Exact Mass: 1260.53
• IUPAC Name: 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;(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;methane
• SMILES: C.CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(-c3cc4c(N5CCN(c6ncc(Sc7ccccc7F)cn6)CC5)ncnn4c3)cn2)C1.Fc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(-c5cnn(C[C@@H]6CNCCO6)c5)cc34)CC2)nc1
• InChI: InChI=1S/C33H37FN10O3S.C28H29FN10OS.CH4/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;29-24-3-1-2-4-26(24)41-23-14-31-28(32-15-23)37-8-6-36(7-9-37)27-25-11-20(17-39(25)35-19-33-27)21-12-34-38(16-21)18-22-13-30-5-10-40-22;/h4-7,14-19,22,25H,8-13,20-21H2,1-3H3;1-4,11-12,14-17,19,22,30H,5-10,13,18H2;1H4/t25-;22-;/m00./s1
• InChIKey: JBUBOBJKGDGGLB-NYHYEHQXSA-N
• XLogP: 8.26
• TPSA: 220.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.51
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 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;(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;methane?

The IUPAC name of 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;(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;methane (CID 158870562) is 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;(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;methane.

What is the SMILES notation for 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;(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;methane?

The canonical SMILES for 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;(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;methane is C.CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(-c3cc4c(N5CCN(c6ncc(Sc7ccccc7F)cn6)CC5)ncnn4c3)cn2)C1.Fc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(-c5cnn(C[C@@H]6CNCCO6)c5)cc34)CC2)nc1.

What is the InChIKey of 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;(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;methane?

The InChIKey is JBUBOBJKGDGGLB-NYHYEHQXSA-N. The full InChI is InChI=1S/C33H37FN10O3S.C28H29FN10OS.CH4/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;29-24-3-1-2-4-26(24)41-23-14-31-28(32-15-23)37-8-6-36(7-9-37)27-25-11-20(17-39(25)35-19-33-27)21-12-34-38(16-21)18-22-13-30-5-10-40-22;/h4-7,14-19,22,25H,8-13,20-21H2,1-3H3;1-4,11-12,14-17,19,22,30H,5-10,13,18H2;1H4/t25-;22-;/m00./s1.

What are the key properties of 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;(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;methane?

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;(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;methane has a molecular weight of 1261.51 g/mol, XLogP of 8.26, 14 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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;(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;methane is sourced from PubChem (CID 158870562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).