7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine

C14H19ClN6O3S — CID 164758099

IUPAC7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCOc1cc(Cl)n2ncnc(N3CC4(CC(N(C)S(N)(=O)=O)C4)C3)c12
InChIInChI=1S/C14H19ClN6O3S/c1-19(25(16,22)23)9-4-14(5-9)6-20(7-14)13-12-10(24-2)3-11(15)21(12)18-8-17-13/h3,8-9H,4-7H2,1-2H3,(H2,16,22,23)
InChIKeyMJMMENRPTHDYNH-UHFFFAOYSA-N
MW386.87 g/mol
LogP0.50
Rot. Bonds4

About 7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine

7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 164758099) has the molecular formula C14H19ClN6O3S and a molecular weight of 386.87 g/mol. Its IUPAC name is 7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID164758099
Molecular FormulaC14H19ClN6O3S
Molecular Weight386.87 g/mol
Exact Mass386.09
IUPAC Name7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCOc1cc(Cl)n2ncnc(N3CC4(CC(N(C)S(N)(=O)=O)C4)C3)c12
InChIInChI=1S/C14H19ClN6O3S/c1-19(25(16,22)23)9-4-14(5-9)6-20(7-14)13-12-10(24-2)3-11(15)21(12)18-8-17-13/h3,8-9H,4-7H2,1-2H3,(H2,16,22,23)
InChIKeyMJMMENRPTHDYNH-UHFFFAOYSA-N
XLogP0.50
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.87
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (CID 164758099) is 7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine is COc1cc(Cl)n2ncnc(N3CC4(CC(N(C)S(N)(=O)=O)C4)C3)c12.
What is the InChIKey of 7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is MJMMENRPTHDYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN6O3S/c1-19(25(16,22)23)9-4-14(5-9)6-20(7-14)13-12-10(24-2)3-11(15)21(12)18-8-17-13/h3,8-9H,4-7H2,1-2H3,(H2,16,22,23).
What are the key properties of 7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 386.87 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 7-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 164758099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).