2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one

C20H29N5O4S — CID 134253078

IUPAC2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCCS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n([C@H]4CCC[C@]4(C)O)c3n2)CC1
InChIInChI=1S/C20H29N5O4S/c1-3-30(28,29)24-11-8-15(9-12-24)22-19-21-13-14-6-7-17(26)25(18(14)23-19)16-5-4-10-20(16,2)27/h6-7,13,15-16,27H,3-5,8-12H2,1-2H3,(H,21,22,23)/t16-,20-/m0/s1
InChIKeyAQZYUSPIXYHTDI-JXFKEZNVSA-N
MW435.55 g/mol
LogP1.49
Rot. Bonds5

About 2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one

2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 134253078) has the molecular formula C20H29N5O4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID134253078
Molecular FormulaC20H29N5O4S
Molecular Weight435.55 g/mol
Exact Mass435.19
IUPAC Name2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCCS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n([C@H]4CCC[C@]4(C)O)c3n2)CC1
InChIInChI=1S/C20H29N5O4S/c1-3-30(28,29)24-11-8-15(9-12-24)22-19-21-13-14-6-7-17(26)25(18(14)23-19)16-5-4-10-20(16,2)27/h6-7,13,15-16,27H,3-5,8-12H2,1-2H3,(H,21,22,23)/t16-,20-/m0/s1
InChIKeyAQZYUSPIXYHTDI-JXFKEZNVSA-N
XLogP1.49
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253076
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 166904383
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-[(E)-prop-1-enyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166903983
4-[[8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-sulfonamide
CID 134247636
4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-1-sulfonamide
CID 134272358
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(2-methyl-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 164581671
2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one
CID 170158992
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 169009279
8-[(4S,7R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 170268236
6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166904044
CID 174093131
CID 174093131
8-cyclopentyl-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253050

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (CID 134253078) is 2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is CCS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n([C@H]4CCC[C@]4(C)O)c3n2)CC1.
What is the InChIKey of 2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is AQZYUSPIXYHTDI-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H29N5O4S/c1-3-30(28,29)24-11-8-15(9-12-24)22-19-21-13-14-6-7-17(26)25(18(14)23-19)16-5-4-10-20(16,2)27/h6-7,13,15-16,27H,3-5,8-12H2,1-2H3,(H,21,22,23)/t16-,20-/m0/s1.
What are the key properties of 2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 435.55 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 134253078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).