tert-butyl 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate

C36H43FN10O3S — CID 123395011

IUPACtert-butyl 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate
SMILESCCCC1CN(c2ncnn3cc(-c4cnn(CC5CN(C(=O)OC(C)(C)C)CCO5)c4)cc23)CCN1c1ncc(Sc2ccccc2F)cn1
InChIInChI=1S/C36H43FN10O3S/c1-5-8-27-21-43(11-12-46(27)34-38-17-29(18-39-34)51-32-10-7-6-9-30(32)37)33-31-15-25(20-47(31)42-24-40-33)26-16-41-45(19-26)23-28-22-44(13-14-49-28)35(48)50-36(2,3)4/h6-7,9-10,15-20,24,27-28H,5,8,11-14,21-23H2,1-4H3
InChIKeyJRYOHEFSTQTMOQ-UHFFFAOYSA-N
MW714.87 g/mol
LogP5.80
Rot. Bonds9

About tert-butyl 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate (PubChem CID 123395011) has the molecular formula C36H43FN10O3S and a molecular weight of 714.87 g/mol. Its IUPAC name is tert-butyl 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate
PubChem CID123395011
Molecular FormulaC36H43FN10O3S
Molecular Weight714.87 g/mol
Exact Mass714.32
IUPAC Nametert-butyl 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate
SMILESCCCC1CN(c2ncnn3cc(-c4cnn(CC5CN(C(=O)OC(C)(C)C)CCO5)c4)cc23)CCN1c1ncc(Sc2ccccc2F)cn1
InChIInChI=1S/C36H43FN10O3S/c1-5-8-27-21-43(11-12-46(27)34-38-17-29(18-39-34)51-32-10-7-6-9-30(32)37)33-31-15-25(20-47(31)42-24-40-33)26-16-41-45(19-26)23-28-22-44(13-14-49-28)35(48)50-36(2,3)4/h6-7,9-10,15-20,24,27-28H,5,8,11-14,21-23H2,1-4H3
InChIKeyJRYOHEFSTQTMOQ-UHFFFAOYSA-N
XLogP5.80
TPSA119.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate with MolForge

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Related Compounds

5-(2-Fluorophenyl)sulfanyl-2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-4-amine
CID 118032891
ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 155541388
ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
CID 155545493
propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 155563406
propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
CID 155569547
(S)-4-(5-(3-fluoro-4-(morpholinomethyl)phenyl)pyrimidin-2-yl)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)morpholine
CID 73505782
tert-butyl (2S,6R)-4-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 89804978
tert-butyl (3S)-4-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-3-methylpiperazine-1-carboxylate
CID 89806239
4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032889
[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol
CID 118032930
4-[4-[5-(4-Fluorophenyl)sulfonylpyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032933
(2S)-1-[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]propan-2-ol
CID 118032939

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-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 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate (CID 123395011) is tert-butyl 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-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 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-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 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate is CCCC1CN(c2ncnn3cc(-c4cnn(CC5CN(C(=O)OC(C)(C)C)CCO5)c4)cc23)CCN1c1ncc(Sc2ccccc2F)cn1.
What is the InChIKey of tert-butyl 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate?
The InChIKey is JRYOHEFSTQTMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN10O3S/c1-5-8-27-21-43(11-12-46(27)34-38-17-29(18-39-34)51-32-10-7-6-9-30(32)37)33-31-15-25(20-47(31)42-24-40-33)26-16-41-45(19-26)23-28-22-44(13-14-49-28)35(48)50-36(2,3)4/h6-7,9-10,15-20,24,27-28H,5,8,11-14,21-23H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate has a molecular weight of 714.87 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-propylpiperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 123395011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).