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

C19H27N5O4S — CID 169009279

IUPAC8-[(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
SMILES[2H]C1([2H])CN(S(=O)(=O)C([2H])([2H])[2H])CC([2H])([2H])C1([2H])Nc1ncc2ccc(=O)n([C@@H]3CCC[C@@]3(C)O)c2n1
InChIInChI=1S/C19H27N5O4S/c1-19(26)9-3-4-15(19)24-16(25)6-5-13-12-20-18(22-17(13)24)21-14-7-10-23(11-8-14)29(2,27)28/h5-6,12,14-15,26H,3-4,7-11H2,1-2H3,(H,20,21,22)/t15-,19-/m1/s1/i2D3,7D2,8D2,14D
InChIKeyDVAPMYJVUZJNDK-FSYXTPLVSA-N
MW429.57 g/mol
LogP1.10
Rot. Bonds5

About 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

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 (PubChem CID 169009279) has the molecular formula C19H27N5O4S and a molecular weight of 429.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID169009279
Molecular FormulaC19H27N5O4S
Molecular Weight429.57 g/mol
Exact Mass429.23
IUPAC Name8-[(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
SMILES[2H]C1([2H])CN(S(=O)(=O)C([2H])([2H])[2H])CC([2H])([2H])C1([2H])Nc1ncc2ccc(=O)n([C@@H]3CCC[C@@]3(C)O)c2n1
InChIInChI=1S/C19H27N5O4S/c1-19(26)9-3-4-15(19)24-16(25)6-5-13-12-20-18(22-17(13)24)21-14-7-10-23(11-8-14)29(2,27)28/h5-6,12,14-15,26H,3-4,7-11H2,1-2H3,(H,20,21,22)/t15-,19-/m1/s1/i2D3,7D2,8D2,14D
InChIKeyDVAPMYJVUZJNDK-FSYXTPLVSA-N
XLogP1.10
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 ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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)-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-[(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
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
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
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-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(2-methyl-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 164581671
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-[(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-(4-piperazin-1-ylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 170777669

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1([2H])CN(S(=O)(=O)C([2H])([2H])[2H])CC([2H])([2H])C1([2H])Nc1ncc2ccc(=O)n([C@@H]3CCC[C@@]3(C)O)c2n1.
What is the InChIKey of 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?
The InChIKey is DVAPMYJVUZJNDK-FSYXTPLVSA-N. The full InChI is InChI=1S/C19H27N5O4S/c1-19(26)9-3-4-15(19)24-16(25)6-5-13-12-20-18(22-17(13)24)21-14-7-10-23(11-8-14)29(2,27)28/h5-6,12,14-15,26H,3-4,7-11H2,1-2H3,(H,20,21,22)/t15-,19-/m1/s1/i2D3,7D2,8D2,14D.
What are the key properties of 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?
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 has a molecular weight of 429.57 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169009279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).