2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

C22H27FN4O3S — CID 127249417

IUPAC2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
SMILESCCS(=O)(=O)N1CCC(c2nc(C)c3c(n2)N(CCc2ccccc2F)C(=O)CC3)C1
InChIInChI=1S/C22H27FN4O3S/c1-3-31(29,30)26-12-10-17(14-26)21-24-15(2)18-8-9-20(28)27(22(18)25-21)13-11-16-6-4-5-7-19(16)23/h4-7,17H,3,8-14H2,1-2H3
InChIKeyFBPORNRGXGMHLR-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.59
Rot. Bonds6

About 2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (PubChem CID 127249417) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
PubChem CID127249417
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
SMILESCCS(=O)(=O)N1CCC(c2nc(C)c3c(n2)N(CCc2ccccc2F)C(=O)CC3)C1
InChIInChI=1S/C22H27FN4O3S/c1-3-31(29,30)26-12-10-17(14-26)21-24-15(2)18-8-9-20(28)27(22(18)25-21)13-11-16-6-4-5-7-19(16)23/h4-7,17H,3,8-14H2,1-2H3
InChIKeyFBPORNRGXGMHLR-UHFFFAOYSA-N
XLogP2.59
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (CID 127249417) is 2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is CCS(=O)(=O)N1CCC(c2nc(C)c3c(n2)N(CCc2ccccc2F)C(=O)CC3)C1.
What is the InChIKey of 2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FBPORNRGXGMHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-3-31(29,30)26-12-10-17(14-26)21-24-15(2)18-8-9-20(28)27(22(18)25-21)13-11-16-6-4-5-7-19(16)23/h4-7,17H,3,8-14H2,1-2H3.
What are the key properties of 2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one has a molecular weight of 446.55 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 127249417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).