6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;ethane

C22H23BrFN7S — CID 144831638

IUPAC6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;ethane
SMILESCC.Fc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1
InChIInChI=1S/C20H17BrFN7S.C2H6/c21-14-9-17-19(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;1-2/h1-4,9-13H,5-8H2;1-2H3
InChIKeyDAZXCYSIASCTHY-UHFFFAOYSA-N
MW516.44 g/mol
LogP4.92
Rot. Bonds4

About 6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;ethane

6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;ethane (PubChem CID 144831638) has the molecular formula C22H23BrFN7S and a molecular weight of 516.44 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;ethane.

Molecular Properties

Compound Name6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;ethane
PubChem CID144831638
Molecular FormulaC22H23BrFN7S
Molecular Weight516.44 g/mol
Exact Mass515.09
IUPAC Name6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;ethane
SMILESCC.Fc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1
InChIInChI=1S/C20H17BrFN7S.C2H6/c21-14-9-17-19(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;1-2/h1-4,9-13H,5-8H2;1-2H3
InChIKeyDAZXCYSIASCTHY-UHFFFAOYSA-N
XLogP4.92
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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;ethane?
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;ethane (CID 144831638) is 6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is DAZXCYSIASCTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN7S.C2H6/c21-14-9-17-19(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;1-2/h1-4,9-13H,5-8H2;1-2H3.
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;ethane?
6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine;ethane has a molecular weight of 516.44 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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;ethane is sourced from PubChem (CID 144831638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).