3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one

C17H25N5O2S — CID 17472217

IUPAC3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
SMILESCSc1nc2nc(C)c(CCC(=O)N3CC(C)OC(C)C3)c(C)n2n1
InChIInChI=1S/C17H25N5O2S/c1-10-8-21(9-11(2)24-10)15(23)7-6-14-12(3)18-16-19-17(25-5)20-22(16)13(14)4/h10-11H,6-9H2,1-5H3
InChIKeySGQCAIJYNMCKCP-UHFFFAOYSA-N
MW363.49 g/mol
LogP2.03
Rot. Bonds4

About 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one (PubChem CID 17472217) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
PubChem CID17472217
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
SMILESCSc1nc2nc(C)c(CCC(=O)N3CC(C)OC(C)C3)c(C)n2n1
InChIInChI=1S/C17H25N5O2S/c1-10-8-21(9-11(2)24-10)15(23)7-6-14-12(3)18-16-19-17(25-5)20-22(16)13(14)4/h10-11H,6-9H2,1-5H3
InChIKeySGQCAIJYNMCKCP-UHFFFAOYSA-N
XLogP2.03
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one (CID 17472217) is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one.
What is the SMILES notation for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The canonical SMILES for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one is CSc1nc2nc(C)c(CCC(=O)N3CC(C)OC(C)C3)c(C)n2n1.
What is the InChIKey of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The InChIKey is SGQCAIJYNMCKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-10-8-21(9-11(2)24-10)15(23)7-6-14-12(3)18-16-19-17(25-5)20-22(16)13(14)4/h10-11H,6-9H2,1-5H3.
What are the key properties of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one has a molecular weight of 363.49 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one is sourced from PubChem (CID 17472217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).