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

C21H31N5O5S — CID 134253076

IUPAC8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOCCS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n([C@H]4CCC[C@]4(C)O)c3n2)CC1
InChIInChI=1S/C21H31N5O5S/c1-21(28)9-3-4-17(21)26-18(27)6-5-15-14-22-20(24-19(15)26)23-16-7-10-25(11-8-16)32(29,30)13-12-31-2/h5-6,14,16-17,28H,3-4,7-13H2,1-2H3,(H,22,23,24)/t17-,21-/m0/s1
InChIKeyXIWVBPODMDKKKM-UWJYYQICSA-N
MW465.58 g/mol
LogP1.12
Rot. Bonds7

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

8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 134253076) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is 8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID134253076
Molecular FormulaC21H31N5O5S
Molecular Weight465.58 g/mol
Exact Mass465.20
IUPAC Name8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOCCS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n([C@H]4CCC[C@]4(C)O)c3n2)CC1
InChIInChI=1S/C21H31N5O5S/c1-21(28)9-3-4-17(21)26-18(27)6-5-15-14-22-20(24-19(15)26)23-16-7-10-25(11-8-16)32(29,30)13-12-31-2/h5-6,14,16-17,28H,3-4,7-13H2,1-2H3,(H,22,23,24)/t17-,21-/m0/s1
InChIKeyXIWVBPODMDKKKM-UWJYYQICSA-N
XLogP1.12
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

2-[(1-ethylsulfonylpiperidin-4-yl)amino]-8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 134253078
8-cyclopentyl-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253050
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
8-cyclopentyl-2-[[1-[(E)-4-methoxybut-1-enyl]sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166904028

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 134253076) is 8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is COCCS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n([C@H]4CCC[C@]4(C)O)c3n2)CC1.
What is the InChIKey of 8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XIWVBPODMDKKKM-UWJYYQICSA-N. The full InChI is InChI=1S/C21H31N5O5S/c1-21(28)9-3-4-17(21)26-18(27)6-5-15-14-22-20(24-19(15)26)23-16-7-10-25(11-8-16)32(29,30)13-12-31-2/h5-6,14,16-17,28H,3-4,7-13H2,1-2H3,(H,22,23,24)/t17-,21-/m0/s1.
What are the key properties of 8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 465.58 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 134253076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).