2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one

C20H28N6O2S — CID 170158992

IUPAC2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one
SMILES[H]N=S(C)(=O)N1CCC(Nc2ncc3ccc(=O)n([C@H]4CCCC45CC5)c3n2)CC1
InChIInChI=1S/C20H28N6O2S/c1-29(21,28)25-11-6-15(7-12-25)23-19-22-13-14-4-5-17(27)26(18(14)24-19)16-3-2-8-20(16)9-10-20/h4-5,13,15-16,21H,2-3,6-12H2,1H3,(H,22,23,24)/t16-,29?/m0/s1
InChIKeyKZYSSEAAAKYKER-NUZMYHNKSA-N
MW416.55 g/mol
LogP2.76
Rot. Bonds4

About 2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one

2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 170158992) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID170158992
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC Name2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one
SMILES[H]N=S(C)(=O)N1CCC(Nc2ncc3ccc(=O)n([C@H]4CCCC45CC5)c3n2)CC1
InChIInChI=1S/C20H28N6O2S/c1-29(21,28)25-11-6-15(7-12-25)23-19-22-13-14-4-5-17(27)26(18(14)24-19)16-3-2-8-20(16)9-10-20/h4-5,13,15-16,21H,2-3,6-12H2,1H3,(H,22,23,24)/t16-,29?/m0/s1
InChIKeyKZYSSEAAAKYKER-NUZMYHNKSA-N
XLogP2.76
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(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
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
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-[(2-methyl-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 164581671
4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidine-1-sulfonyl chloride
CID 164557559
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-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 170267689
8-[(1S,2S,3S)-3-hydroxy-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253161
8-cyclopentyl-2-[[1-(oxetan-3-ylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166903959

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one (CID 170158992) is 2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one is [H]N=S(C)(=O)N1CCC(Nc2ncc3ccc(=O)n([C@H]4CCCC45CC5)c3n2)CC1.
What is the InChIKey of 2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is KZYSSEAAAKYKER-NUZMYHNKSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-29(21,28)25-11-6-15(7-12-25)23-19-22-13-14-4-5-17(27)26(18(14)24-19)16-3-2-8-20(16)9-10-20/h4-5,13,15-16,21H,2-3,6-12H2,1H3,(H,22,23,24)/t16-,29?/m0/s1.
What are the key properties of 2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one?
2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 416.55 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170158992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).