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

C22H27FN4O3S — CID 110261132

IUPAC2-(1-ethylsulfonylpiperidin-3-yl)-8-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
SMILESCCS(=O)(=O)N1CCCC(c2nc(C)c3c(n2)N(Cc2ccccc2F)C(=O)CC3)C1
InChIInChI=1S/C22H27FN4O3S/c1-3-31(29,30)26-12-6-8-17(13-26)21-24-15(2)18-10-11-20(28)27(22(18)25-21)14-16-7-4-5-9-19(16)23/h4-5,7,9,17H,3,6,8,10-14H2,1-2H3
InChIKeyFOGJWINOTZQJCT-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.93
Rot. Bonds5

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

2-(1-ethylsulfonylpiperidin-3-yl)-8-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (PubChem CID 110261132) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-(1-ethylsulfonylpiperidin-3-yl)-8-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(1-ethylsulfonylpiperidin-3-yl)-8-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
PubChem CID110261132
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name2-(1-ethylsulfonylpiperidin-3-yl)-8-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
SMILESCCS(=O)(=O)N1CCCC(c2nc(C)c3c(n2)N(Cc2ccccc2F)C(=O)CC3)C1
InChIInChI=1S/C22H27FN4O3S/c1-3-31(29,30)26-12-6-8-17(13-26)21-24-15(2)18-10-11-20(28)27(22(18)25-21)14-16-7-4-5-9-19(16)23/h4-5,7,9,17H,3,6,8,10-14H2,1-2H3
InChIKeyFOGJWINOTZQJCT-UHFFFAOYSA-N
XLogP2.93
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 127249417
8-(cyclopropylmethyl)-2-(1-ethylsulfonylpiperidin-3-yl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110261130
8-[(4-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-methylsulfonylpiperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629310
8-(cyclopropylmethyl)-4-methyl-2-(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110261011
8-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-propanoylpiperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629275
8-[(4-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-methylpropanoyl)piperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629298
2-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-7-[(2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 127249599
2-[(3S)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine
CID 92622507
2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine
CID 92622506
8-benzyl-2-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 127249295
2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-4-methyl-8-(2-methylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92630384
8-[(4-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-propanoylpiperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 95831252

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfonylpiperidin-3-yl)-8-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(1-ethylsulfonylpiperidin-3-yl)-8-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (CID 110261132) is 2-(1-ethylsulfonylpiperidin-3-yl)-8-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(1-ethylsulfonylpiperidin-3-yl)-8-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(1-ethylsulfonylpiperidin-3-yl)-8-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is CCS(=O)(=O)N1CCCC(c2nc(C)c3c(n2)N(Cc2ccccc2F)C(=O)CC3)C1.
What is the InChIKey of 2-(1-ethylsulfonylpiperidin-3-yl)-8-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FOGJWINOTZQJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-3-31(29,30)26-12-6-8-17(13-26)21-24-15(2)18-10-11-20(28)27(22(18)25-21)14-16-7-4-5-9-19(16)23/h4-5,7,9,17H,3,6,8,10-14H2,1-2H3.
What are the key properties of 2-(1-ethylsulfonylpiperidin-3-yl)-8-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
2-(1-ethylsulfonylpiperidin-3-yl)-8-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one has a molecular weight of 446.55 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfonylpiperidin-3-yl)-8-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 110261132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).