tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate

C18H24N4O4S — CID 156748113

IUPACtert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate
SMILESCS(=O)c1ncc2ccc(=O)n(CCC3CN(C(=O)OC(C)(C)C)C3)c2n1
InChIInChI=1S/C18H24N4O4S/c1-18(2,3)26-17(24)21-10-12(11-21)7-8-22-14(23)6-5-13-9-19-16(27(4)25)20-15(13)22/h5-6,9,12H,7-8,10-11H2,1-4H3
InChIKeyJQUZDRYJRAPPGO-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.79
Rot. Bonds4

About tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate

tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate (PubChem CID 156748113) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate
PubChem CID156748113
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Nametert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate
SMILESCS(=O)c1ncc2ccc(=O)n(CCC3CN(C(=O)OC(C)(C)C)C3)c2n1
InChIInChI=1S/C18H24N4O4S/c1-18(2,3)26-17(24)21-10-12(11-21)7-8-22-14(23)6-5-13-9-19-16(27(4)25)20-15(13)22/h5-6,9,12H,7-8,10-11H2,1-4H3
InChIKeyJQUZDRYJRAPPGO-UHFFFAOYSA-N
XLogP1.79
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[2-[2-[4-[(2R)-4-acetyl-2-methylpiperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate
CID 159363602
3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid
CID 175410871
2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156748028
tert-butyl 3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]azetidine-1-carboxylate
CID 67130938
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl 3-[2-(4-amino-2-oxopyrrolidin-1-yl)ethyl]azetidine-1-carboxylate
CID 168699063
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
8-cyclopentyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one
CID 10826395
N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide
CID 156511127
methyl 1-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692906
tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate (CID 156748113) is tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate is CS(=O)c1ncc2ccc(=O)n(CCC3CN(C(=O)OC(C)(C)C)C3)c2n1.
What is the InChIKey of tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate?
The InChIKey is JQUZDRYJRAPPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-18(2,3)26-17(24)21-10-12(11-21)7-8-22-14(23)6-5-13-9-19-16(27(4)25)20-15(13)22/h5-6,9,12H,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 156748113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).