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

C20H17BrFN7S — CID 118032965

IUPAC6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESFc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1
InChIInChI=1S/C20H17BrFN7S/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/h1-4,9-13H,5-8H2
InChIKeyUFAYFPIQUWYIRQ-UHFFFAOYSA-N
MW486.37 g/mol
LogP3.90
Rot. Bonds4

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

6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118032965) has the molecular formula C20H17BrFN7S and a molecular weight of 486.37 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.

Molecular Properties

Compound Name6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID118032965
Molecular FormulaC20H17BrFN7S
Molecular Weight486.37 g/mol
Exact Mass485.04
IUPAC Name6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESFc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1
InChIInChI=1S/C20H17BrFN7S/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/h1-4,9-13H,5-8H2
InChIKeyUFAYFPIQUWYIRQ-UHFFFAOYSA-N
XLogP3.90
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 53.90
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?
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 (CID 118032965) is 6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine.
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?
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 is 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?
The InChIKey is UFAYFPIQUWYIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN7S/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/h1-4,9-13H,5-8H2.
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?
6-bromo-4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 486.37 g/mol, XLogP of 3.90, 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 is sourced from PubChem (CID 118032965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).