[(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate

C22H23FN4O3S — CID 134555236

IUPAC[(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate
SMILESC[C@@H](OC(=O)c1ccccc1)c1cc2cnc(S(C)=O)nc2c(N2CCC(F)CC2)n1
InChIInChI=1S/C22H23FN4O3S/c1-14(30-21(28)15-6-4-3-5-7-15)18-12-16-13-24-22(31(2)29)26-19(16)20(25-18)27-10-8-17(23)9-11-27/h3-7,12-14,17H,8-11H2,1-2H3/t14-,31?/m1/s1
InChIKeyZJSWMYAXSCDBJL-AOKYCLIISA-N
MW442.52 g/mol
LogP3.62
Rot. Bonds5

About [(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate

[(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate (PubChem CID 134555236) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is [(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate
PubChem CID134555236
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name[(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate
SMILESC[C@@H](OC(=O)c1ccccc1)c1cc2cnc(S(C)=O)nc2c(N2CCC(F)CC2)n1
InChIInChI=1S/C22H23FN4O3S/c1-14(30-21(28)15-6-4-3-5-7-15)18-12-16-13-24-22(31(2)29)26-19(16)20(25-18)27-10-8-17(23)9-11-27/h3-7,12-14,17H,8-11H2,1-2H3/t14-,31?/m1/s1
InChIKeyZJSWMYAXSCDBJL-AOKYCLIISA-N
XLogP3.62
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
CID 134555239
[(1R)-1-(2-methylsulfonyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
CID 134555215
[(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate
CID 170188116
[(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
CID 134406052
1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate
CID 170188110
[(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate
CID 172548718
[(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate
CID 92858858
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
1-phenylethyl benzoate
CID 174857426
1-(3-methylpiperidin-1-yl)propan-2-yl benzoate;hydrochloride
CID 138401154
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] benzoate
CID 1483732
[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate
CID 142707131

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate?
The IUPAC name of [(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate (CID 134555236) is [(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate.
What is the SMILES notation for [(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate?
The canonical SMILES for [(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate is C[C@@H](OC(=O)c1ccccc1)c1cc2cnc(S(C)=O)nc2c(N2CCC(F)CC2)n1.
What is the InChIKey of [(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate?
The InChIKey is ZJSWMYAXSCDBJL-AOKYCLIISA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-14(30-21(28)15-6-4-3-5-7-15)18-12-16-13-24-22(31(2)29)26-19(16)20(25-18)27-10-8-17(23)9-11-27/h3-7,12-14,17H,8-11H2,1-2H3/t14-,31?/m1/s1.
What are the key properties of [(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate?
[(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate has a molecular weight of 442.52 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate is sourced from PubChem (CID 134555236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).