8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

C19H27N5O4S — CID 169009370

IUPAC8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILES[2H]C1([2H])CN(S(=O)(=O)C([2H])([2H])[2H])CC([2H])([2H])C1([2H])Nc1ncc2ccc(=O)n([C@H]3CC[C@H](O)[C@@H]3C)c2n1
InChIInChI=1S/C19H27N5O4S/c1-12-15(4-5-16(12)25)24-17(26)6-3-13-11-20-19(22-18(13)24)21-14-7-9-23(10-8-14)29(2,27)28/h3,6,11-12,14-16,25H,4-5,7-10H2,1-2H3,(H,20,21,22)/t12-,15+,16+/m1/s1/i2D3,7D2,8D2,14D
InChIKeyZBYFYISKUULBLB-KNHXXEBMSA-N
MW429.57 g/mol
LogP0.96
Rot. Bonds5

About 8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169009370) has the molecular formula C19H27N5O4S and a molecular weight of 429.57 g/mol. Its IUPAC name is 8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID169009370
Molecular FormulaC19H27N5O4S
Molecular Weight429.57 g/mol
Exact Mass429.23
IUPAC Name8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILES[2H]C1([2H])CN(S(=O)(=O)C([2H])([2H])[2H])CC([2H])([2H])C1([2H])Nc1ncc2ccc(=O)n([C@H]3CC[C@H](O)[C@@H]3C)c2n1
InChIInChI=1S/C19H27N5O4S/c1-12-15(4-5-16(12)25)24-17(26)6-3-13-11-20-19(22-18(13)24)21-14-7-9-23(10-8-14)29(2,27)28/h3,6,11-12,14-16,25H,4-5,7-10H2,1-2H3,(H,20,21,22)/t12-,15+,16+/m1/s1/i2D3,7D2,8D2,14D
InChIKeyZBYFYISKUULBLB-KNHXXEBMSA-N
XLogP0.96
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-[(1S,2S,3S)-3-hydroxy-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253161
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
6-[deuterio(difluoro)methyl]-2-[[4-deuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]-8-[(1S,2S,3S)-3-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 169009351
8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]-6-(trideuteriomethyl)pyrido[2,3-d]pyrimidin-7-one
CID 169009224
8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,4,5,5-pentadeuterio-1-methylsulfonylpiperidin-4-yl)amino]-6-(trideuteriomethyl)pyrido[2,3-d]pyrimidin-7-one
CID 169009355
8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[(3,3,4,5,5-pentadeuterio-1-methylsulfonylpiperidin-4-yl)amino]-6-(trideuteriomethyl)pyrido[2,3-d]pyrimidin-7-one
CID 169009380
2-[[4-deuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-(trideuteriomethyl)pyrido[2,3-d]pyrimidin-7-one
CID 169009431
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-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166904007
6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 169009236
4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidine-1-sulfonyl chloride
CID 164557559
6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 169009361

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 169009370) is 8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is [2H]C1([2H])CN(S(=O)(=O)C([2H])([2H])[2H])CC([2H])([2H])C1([2H])Nc1ncc2ccc(=O)n([C@H]3CC[C@H](O)[C@@H]3C)c2n1.
What is the InChIKey of 8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZBYFYISKUULBLB-KNHXXEBMSA-N. The full InChI is InChI=1S/C19H27N5O4S/c1-12-15(4-5-16(12)25)24-17(26)6-3-13-11-20-19(22-18(13)24)21-14-7-9-23(10-8-14)29(2,27)28/h3,6,11-12,14-16,25H,4-5,7-10H2,1-2H3,(H,20,21,22)/t12-,15+,16+/m1/s1/i2D3,7D2,8D2,14D.
What are the key properties of 8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 429.57 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2R,3S)-3-hydroxy-2-methylcyclopentyl]-2-[[3,3,4,5,5-pentadeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169009370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).