6-bromo-4-chloropyrrolo[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;5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine;methane;hydrochloride

C42H41Br2Cl2F2N13S2 — CID 157138071

About 6-bromo-4-chloropyrrolo[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;5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine;methane;hydrochloride

6-bromo-4-chloropyrrolo[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;5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine;methane;hydrochloride (PubChem CID 157138071) has the molecular formula C42H41Br2Cl2F2N13S2 and a molecular weight of 1060.72 g/mol. Its IUPAC name is 6-bromo-4-chloropyrrolo[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;5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine;methane;hydrochloride.

Molecular Properties

• Compound Name: 6-bromo-4-chloropyrrolo[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;5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine;methane;hydrochloride
• PubChem CID: 157138071
• Molecular Formula: C42H41Br2Cl2F2N13S2
• Molecular Weight: 1060.72 g/mol
• Exact Mass: 1057.08
• IUPAC Name: 6-bromo-4-chloropyrrolo[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;5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine;methane;hydrochloride
• SMILES: C.Cl.Clc1ncnn2cc(Br)cc12.Fc1ccccc1Sc1cnc(N2CCCCC2)nc1.Fc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1
• InChI: InChI=1S/C20H17BrFN7S.C15H16FN3S.C6H3BrClN3.CH4.ClH/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;16-13-6-2-3-7-14(13)20-12-10-17-15(18-11-12)19-8-4-1-5-9-19;7-4-1-5-6(8)9-3-10-11(5)2-4;;/h1-4,9-13H,5-8H2;2-3,6-7,10-11H,1,4-5,8-9H2;1-3H;1H4;1H
• InChIKey: GSMIVGBOMJWFAB-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 121.66 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.72
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloropyrrolo[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;5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine;methane;hydrochloride?

The IUPAC name of 6-bromo-4-chloropyrrolo[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;5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine;methane;hydrochloride (CID 157138071) is 6-bromo-4-chloropyrrolo[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;5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine;methane;hydrochloride.

What is the SMILES notation for 6-bromo-4-chloropyrrolo[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;5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine;methane;hydrochloride?

The canonical SMILES for 6-bromo-4-chloropyrrolo[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;5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine;methane;hydrochloride is C.Cl.Clc1ncnn2cc(Br)cc12.Fc1ccccc1Sc1cnc(N2CCCCC2)nc1.Fc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(Br)cc34)CC2)nc1.

What is the InChIKey of 6-bromo-4-chloropyrrolo[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;5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine;methane;hydrochloride?

The InChIKey is GSMIVGBOMJWFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN7S.C15H16FN3S.C6H3BrClN3.CH4.ClH/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;16-13-6-2-3-7-14(13)20-12-10-17-15(18-11-12)19-8-4-1-5-9-19;7-4-1-5-6(8)9-3-10-11(5)2-4;;/h1-4,9-13H,5-8H2;2-3,6-7,10-11H,1,4-5,8-9H2;1-3H;1H4;1H.

What are the key properties of 6-bromo-4-chloropyrrolo[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;5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine;methane;hydrochloride?

6-bromo-4-chloropyrrolo[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;5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine;methane;hydrochloride has a molecular weight of 1060.72 g/mol, XLogP of 10.86, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloropyrrolo[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;5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine;methane;hydrochloride is sourced from PubChem (CID 157138071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).