4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one

C22H29N5O5S — CID 3761730

IUPAC4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCSc1nc2nc(C)cc(OCC3CN(C(=O)C45CCC(C)(C(=O)O4)C5(C)C)CCO3)n2n1
InChIInChI=1S/C22H29N5O5S/c1-13-10-15(27-18(23-13)24-19(25-27)33-5)31-12-14-11-26(8-9-30-14)16(28)22-7-6-21(4,17(29)32-22)20(22,2)3/h10,14H,6-9,11-12H2,1-5H3
InChIKeyALPPRYKQZQHHGE-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.88
Rot. Bonds5

About 4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one

4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 3761730) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID3761730
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCSc1nc2nc(C)cc(OCC3CN(C(=O)C45CCC(C)(C(=O)O4)C5(C)C)CCO3)n2n1
InChIInChI=1S/C22H29N5O5S/c1-13-10-15(27-18(23-13)24-19(25-27)33-5)31-12-14-11-26(8-9-30-14)16(28)22-7-6-21(4,17(29)32-22)20(22,2)3/h10,14H,6-9,11-12H2,1-5H3
InChIKeyALPPRYKQZQHHGE-UHFFFAOYSA-N
XLogP1.88
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one (CID 3761730) is 4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one is CSc1nc2nc(C)cc(OCC3CN(C(=O)C45CCC(C)(C(=O)O4)C5(C)C)CCO3)n2n1.
What is the InChIKey of 4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is ALPPRYKQZQHHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-13-10-15(27-18(23-13)24-19(25-27)33-5)31-12-14-11-26(8-9-30-14)16(28)22-7-6-21(4,17(29)32-22)20(22,2)3/h10,14H,6-9,11-12H2,1-5H3.
What are the key properties of 4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 475.57 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 3761730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).