2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol

C38H38FN15O2 — CID 171588352

IUPAC2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(CCOc6ncnn7cc(-c8cnn(CCO)c8)cc67)c5)cc34)CC2)nc1
InChIInChI=1S/C38H38FN15O2/c1-38(40,30-2-4-32(39)5-3-30)31-18-41-37(42-19-31)50-8-6-49(7-9-50)35-33-14-26(22-53(33)47-24-43-35)29-17-46-52(21-29)11-13-56-36-34-15-27(23-54(34)48-25-44-36)28-16-45-51(20-28)10-12-55/h2-5,14-25,55H,6-13,40H2,1H3/t38-/m0/s1
InChIKeySBHIDGIAJYNOTJ-LHEWISCISA-N
MW755.82 g/mol
LogP3.05
Rot. Bonds12

About 2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol

2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol (PubChem CID 171588352) has the molecular formula C38H38FN15O2 and a molecular weight of 755.82 g/mol. Its IUPAC name is 2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol
PubChem CID171588352
Molecular FormulaC38H38FN15O2
Molecular Weight755.82 g/mol
Exact Mass755.33
IUPAC Name2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(CCOc6ncnn7cc(-c8cnn(CCO)c8)cc67)c5)cc34)CC2)nc1
InChIInChI=1S/C38H38FN15O2/c1-38(40,30-2-4-32(39)5-3-30)31-18-41-37(42-19-31)50-8-6-49(7-9-50)35-33-14-26(22-53(33)47-24-43-35)29-17-46-52(21-29)11-13-56-36-34-15-27(23-54(34)48-25-44-36)28-16-45-51(20-28)10-12-55/h2-5,14-25,55H,6-13,40H2,1H3/t38-/m0/s1
InChIKeySBHIDGIAJYNOTJ-LHEWISCISA-N
XLogP3.05
TPSA183.76 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.82
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol with MolForge

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Related Compounds

7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(pyridin-3-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 18406917
7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(pyridin-4-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 44413420
3-(7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazin-3-yl)benzenamine
CID 18406880
3-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-7-(pyridin-3-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 18406910
7-(2-Fluorophenyl)-2-(2-methyl-2H-[1,2,4]triazol-3-ylmethoxy)-3-(pyridin-2-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 18406914
2-[[5-[3-[4-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 137054927
US10544143, Example 1067
CID 138687106
TLR7 agonist 19
CID 166685067
3-(2-Fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-7-pyrazin-1-ium-1-ylpyrazolo[1,5-d][1,2,4]triazine
CID 44413421
(S)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)-4-(5-(4-(2-morpholinoethoxy)phenyl)pyrimidin-2-yl)morpholine
CID 73504500
(S)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)-4-(5-(4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)pyrimidin-2-yl)morpholine
CID 73504501
4-[4-[5-(4-Fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032846

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol (CID 171588352) is 2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(CCOc6ncnn7cc(-c8cnn(CCO)c8)cc67)c5)cc34)CC2)nc1.
What is the InChIKey of 2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol?
The InChIKey is SBHIDGIAJYNOTJ-LHEWISCISA-N. The full InChI is InChI=1S/C38H38FN15O2/c1-38(40,30-2-4-32(39)5-3-30)31-18-41-37(42-19-31)50-8-6-49(7-9-50)35-33-14-26(22-53(33)47-24-43-35)29-17-46-52(21-29)11-13-56-36-34-15-27(23-54(34)48-25-44-36)28-16-45-51(20-28)10-12-55/h2-5,14-25,55H,6-13,40H2,1H3/t38-/m0/s1.
What are the key properties of 2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol?
2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol has a molecular weight of 755.82 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[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]ethoxy]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 171588352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).