6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine

C13H19ClN6O3S — CID 167049323

IUPAC6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCOc1c(Cl)cn2ncnc(N3CCC(N(C)S(N)(=O)=O)CC3)c12
InChIInChI=1S/C13H19ClN6O3S/c1-18(24(15,21)22)9-3-5-19(6-4-9)13-11-12(23-2)10(14)7-20(11)17-8-16-13/h7-9H,3-6H2,1-2H3,(H2,15,21,22)
InChIKeyJHMHZUSIVUIFJJ-UHFFFAOYSA-N
MW374.85 g/mol
LogP0.50
Rot. Bonds4

About 6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine

6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 167049323) has the molecular formula C13H19ClN6O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is 6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID167049323
Molecular FormulaC13H19ClN6O3S
Molecular Weight374.85 g/mol
Exact Mass374.09
IUPAC Name6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCOc1c(Cl)cn2ncnc(N3CCC(N(C)S(N)(=O)=O)CC3)c12
InChIInChI=1S/C13H19ClN6O3S/c1-18(24(15,21)22)9-3-5-19(6-4-9)13-11-12(23-2)10(14)7-20(11)17-8-16-13/h7-9H,3-6H2,1-2H3,(H2,15,21,22)
InChIKeyJHMHZUSIVUIFJJ-UHFFFAOYSA-N
XLogP0.50
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine (CID 167049323) is 6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine is COc1c(Cl)cn2ncnc(N3CCC(N(C)S(N)(=O)=O)CC3)c12.
What is the InChIKey of 6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is JHMHZUSIVUIFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN6O3S/c1-18(24(15,21)22)9-3-5-19(6-4-9)13-11-12(23-2)10(14)7-20(11)17-8-16-13/h7-9H,3-6H2,1-2H3,(H2,15,21,22).
What are the key properties of 6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 374.85 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 167049323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).