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

C33H37FN10O3S — CID 118032964

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(-c3cc4c(N5CCN(c6ncc(Sc7ccccc7F)cn6)CC5)ncnn4c3)cn2)C1
InChIInChI=1S/C33H37FN10O3S/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/h4-7,14-19,22,25H,8-13,20-21H2,1-3H3/t25-/m0/s1
InChIKeyFRAMOMKAIPDGEI-VWLOTQADSA-N
MW672.79 g/mol
LogP4.64
Rot. Bonds7

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

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 (PubChem CID 118032964) has the molecular formula C33H37FN10O3S and a molecular weight of 672.79 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.

Molecular Properties

Compound Nametert-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
PubChem CID118032964
Molecular FormulaC33H37FN10O3S
Molecular Weight672.79 g/mol
Exact Mass672.28
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(-c3cc4c(N5CCN(c6ncc(Sc7ccccc7F)cn6)CC5)ncnn4c3)cn2)C1
InChIInChI=1S/C33H37FN10O3S/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/h4-7,14-19,22,25H,8-13,20-21H2,1-3H3/t25-/m0/s1
InChIKeyFRAMOMKAIPDGEI-VWLOTQADSA-N
XLogP4.64
TPSA119.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 118032964) 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.
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?
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 is CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(-c3cc4c(N5CCN(c6ncc(Sc7ccccc7F)cn6)CC5)ncnn4c3)cn2)C1.
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?
The InChIKey is FRAMOMKAIPDGEI-VWLOTQADSA-N. The full InChI is InChI=1S/C33H37FN10O3S/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/h4-7,14-19,22,25H,8-13,20-21H2,1-3H3/t25-/m0/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?
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 has a molecular weight of 672.79 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 13 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 is sourced from PubChem (CID 118032964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).