[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

C18H22N6O3S — CID 8823711

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCSc1nc2nc(C)c(CC(=O)OCC(=O)N[C@@](C)(C#N)C3CC3)c(C)n2n1
InChIInChI=1S/C18H22N6O3S/c1-10-13(11(2)24-16(20-10)21-17(23-24)28-4)7-15(26)27-8-14(25)22-18(3,9-19)12-5-6-12/h12H,5-8H2,1-4H3,(H,22,25)/t18-/m0/s1
InChIKeyCWARRLZWOHWVTP-SFHVURJKSA-N
MW402.48 g/mol
LogP1.36
Rot. Bonds7

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 8823711) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID8823711
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCSc1nc2nc(C)c(CC(=O)OCC(=O)N[C@@](C)(C#N)C3CC3)c(C)n2n1
InChIInChI=1S/C18H22N6O3S/c1-10-13(11(2)24-16(20-10)21-17(23-24)28-4)7-15(26)27-8-14(25)22-18(3,9-19)12-5-6-12/h12H,5-8H2,1-4H3,(H,22,25)/t18-/m0/s1
InChIKeyCWARRLZWOHWVTP-SFHVURJKSA-N
XLogP1.36
TPSA122.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate with MolForge

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Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819532
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8824227
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8824223
ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 30764762
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823362
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823227
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354781
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-pentan-3-ylacetamide
CID 17411353
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 46610125
pyridin-2-ylmethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 38128190
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352649
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methoxypropanamide
CID 18151038

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 8823711) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is CSc1nc2nc(C)c(CC(=O)OCC(=O)N[C@@](C)(C#N)C3CC3)c(C)n2n1.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is CWARRLZWOHWVTP-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-10-13(11(2)24-16(20-10)21-17(23-24)28-4)7-15(26)27-8-14(25)22-18(3,9-19)12-5-6-12/h12H,5-8H2,1-4H3,(H,22,25)/t18-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 402.48 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 8823711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).