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

C20H28FN5O4S — CID 169009355

IUPAC8-[(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
SMILES[2H]C([2H])([2H])c1cc2cnc(NC3([2H])C([2H])([2H])CN(S(C)(=O)=O)CC3([2H])[2H])nc2n([C@H]2C[C@H](O)CC[C@@H]2F)c1=O
InChIInChI=1S/C20H28FN5O4S/c1-12-9-13-11-22-20(23-14-5-7-25(8-6-14)31(2,29)30)24-18(13)26(19(12)28)17-10-15(27)3-4-16(17)21/h9,11,14-17,27H,3-8,10H2,1-2H3,(H,22,23,24)/t15-,16+,17+/m1/s1/i1D3,5D2,6D2,14D
InChIKeyRLMSDUOEXNRFKG-XZLLNDORSA-N
MW461.59 g/mol
LogP1.36
Rot. Bonds5

About 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

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 (PubChem CID 169009355) has the molecular formula C20H28FN5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID169009355
Molecular FormulaC20H28FN5O4S
Molecular Weight461.59 g/mol
Exact Mass461.23
IUPAC Name8-[(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
SMILES[2H]C([2H])([2H])c1cc2cnc(NC3([2H])C([2H])([2H])CN(S(C)(=O)=O)CC3([2H])[2H])nc2n([C@H]2C[C@H](O)CC[C@@H]2F)c1=O
InChIInChI=1S/C20H28FN5O4S/c1-12-9-13-11-22-20(23-14-5-7-25(8-6-14)31(2,29)30)24-18(13)26(19(12)28)17-10-15(27)3-4-16(17)21/h9,11,14-17,27H,3-8,10H2,1-2H3,(H,22,23,24)/t15-,16+,17+/m1/s1/i1D3,5D2,6D2,14D
InChIKeyRLMSDUOEXNRFKG-XZLLNDORSA-N
XLogP1.36
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

6-[deuterio(difluoro)methyl]-8-[(1S,2S,5R)-2-fluoro-5-hydroxycyclohexyl]-2-[(3,3,5,5-tetradeuterio-1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 169009251
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
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
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-[(1R,3R)-3-hydroxycyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253129
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
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
6-chloro-8-[(1S,3S)-3-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253128
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-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1cc2cnc(NC3([2H])C([2H])([2H])CN(S(C)(=O)=O)CC3([2H])[2H])nc2n([C@H]2C[C@H](O)CC[C@@H]2F)c1=O.
What is the InChIKey of 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?
The InChIKey is RLMSDUOEXNRFKG-XZLLNDORSA-N. The full InChI is InChI=1S/C20H28FN5O4S/c1-12-9-13-11-22-20(23-14-5-7-25(8-6-14)31(2,29)30)24-18(13)26(19(12)28)17-10-15(27)3-4-16(17)21/h9,11,14-17,27H,3-8,10H2,1-2H3,(H,22,23,24)/t15-,16+,17+/m1/s1/i1D3,5D2,6D2,14D.
What are the key properties of 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?
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 has a molecular weight of 461.59 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169009355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).