N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide

C21H19FN8OS — CID 175619075

IUPACN-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide
SMILESC=Nc1cnc(SC)nc1/C(=N\C)Nc1ccc(Oc2ccn3ncnc3c2)c(C)c1F
InChIInChI=1S/C21H19FN8OS/c1-12-16(31-13-7-8-30-17(9-13)26-11-27-30)6-5-14(18(12)22)28-20(24-3)19-15(23-2)10-25-21(29-19)32-4/h5-11H,2H2,1,3-4H3,(H,24,28)
InChIKeyYVDXKJUICIXNAZ-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.30
Rot. Bonds6

About N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide

N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide (PubChem CID 175619075) has the molecular formula C21H19FN8OS and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide.

Molecular Properties

Compound NameN-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide
PubChem CID175619075
Molecular FormulaC21H19FN8OS
Molecular Weight450.50 g/mol
Exact Mass450.14
IUPAC NameN-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide
SMILESC=Nc1cnc(SC)nc1/C(=N\C)Nc1ccc(Oc2ccn3ncnc3c2)c(C)c1F
InChIInChI=1S/C21H19FN8OS/c1-12-16(31-13-7-8-30-17(9-13)26-11-27-30)6-5-14(18(12)22)28-20(24-3)19-15(23-2)10-25-21(29-19)32-4/h5-11H,2H2,1,3-4H3,(H,24,28)
InChIKeyYVDXKJUICIXNAZ-UHFFFAOYSA-N
XLogP4.30
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide?
The IUPAC name of N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide (CID 175619075) is N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide.
What is the SMILES notation for N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide?
The canonical SMILES for N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide is C=Nc1cnc(SC)nc1/C(=N\C)Nc1ccc(Oc2ccn3ncnc3c2)c(C)c1F.
What is the InChIKey of N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide?
The InChIKey is YVDXKJUICIXNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN8OS/c1-12-16(31-13-7-8-30-17(9-13)26-11-27-30)6-5-14(18(12)22)28-20(24-3)19-15(23-2)10-25-21(29-19)32-4/h5-11H,2H2,1,3-4H3,(H,24,28).
What are the key properties of N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide?
N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide has a molecular weight of 450.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-N'-methyl-5-(methylideneamino)-2-methylsulfanylpyrimidine-4-carboximidamide is sourced from PubChem (CID 175619075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).