6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one

C20H24FN5O3S — CID 170158909

IUPAC6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(F)c(=O)n(C4CC=CC45CC5)c3n2)CC1
InChIInChI=1S/C20H24FN5O3S/c1-30(28,29)25-9-4-14(5-10-25)23-19-22-12-13-11-15(21)18(27)26(17(13)24-19)16-3-2-6-20(16)7-8-20/h2,6,11-12,14,16H,3-5,7-10H2,1H3,(H,22,23,24)
InChIKeyDMAILYLNSBWMKI-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.05
Rot. Bonds4

About 6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one

6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 170158909) has the molecular formula C20H24FN5O3S and a molecular weight of 433.51 g/mol. Its IUPAC name is 6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID170158909
Molecular FormulaC20H24FN5O3S
Molecular Weight433.51 g/mol
Exact Mass433.16
IUPAC Name6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(F)c(=O)n(C4CC=CC45CC5)c3n2)CC1
InChIInChI=1S/C20H24FN5O3S/c1-30(28,29)25-9-4-14(5-10-25)23-19-22-12-13-11-15(21)18(27)26(17(13)24-19)16-3-2-6-20(16)7-8-20/h2,6,11-12,14,16H,3-5,7-10H2,1H3,(H,22,23,24)
InChIKeyDMAILYLNSBWMKI-UHFFFAOYSA-N
XLogP2.05
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 174093131
CID 174093131
6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 170267728
8-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054
8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 166888885
6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 164925501
6-(difluoromethyl)-8-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 167189811
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-[(1R,3R)-3-hydroxycyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253129
6-chloro-8-[(1S,3S)-3-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253128
8-[(1S,2S)-2-hydroxy-2-(trideuteriomethyl)cyclopentyl]-6-(trideuteriomethyl)-2-[[1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 169009191
8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458765
8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155459013

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one (CID 170158909) is 6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(Nc2ncc3cc(F)c(=O)n(C4CC=CC45CC5)c3n2)CC1.
What is the InChIKey of 6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DMAILYLNSBWMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3S/c1-30(28,29)25-9-4-14(5-10-25)23-19-22-12-13-11-15(21)18(27)26(17(13)24-19)16-3-2-6-20(16)7-8-20/h2,6,11-12,14,16H,3-5,7-10H2,1H3,(H,22,23,24).
What are the key properties of 6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one?
6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 433.51 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170158909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).