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

C20H27F2N5O4S — CID 169009351

IUPAC6-[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
SMILES[2H]C1(Nc2ncc3cc(C([2H])(F)F)c(=O)n([C@H]4CC[C@H](O)[C@H]4C)c3n2)CCN(S(=O)(=O)C([2H])([2H])[2H])CC1
InChIInChI=1S/C20H27F2N5O4S/c1-11-15(3-4-16(11)28)27-18-12(9-14(17(21)22)19(27)29)10-23-20(25-18)24-13-5-7-26(8-6-13)32(2,30)31/h9-11,13,15-17,28H,3-8H2,1-2H3,(H,23,24,25)/t11-,15-,16-/m0/s1/i2D3,13D,17D
InChIKeyYNJJANNFFASWAM-UTLVZTDESA-N
MW476.56 g/mol
LogP1.90
Rot. Bonds6

About 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

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 (PubChem CID 169009351) has the molecular formula C20H27F2N5O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID169009351
Molecular FormulaC20H27F2N5O4S
Molecular Weight476.56 g/mol
Exact Mass476.21
IUPAC Name6-[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
SMILES[2H]C1(Nc2ncc3cc(C([2H])(F)F)c(=O)n([C@H]4CC[C@H](O)[C@H]4C)c3n2)CCN(S(=O)(=O)C([2H])([2H])[2H])CC1
InChIInChI=1S/C20H27F2N5O4S/c1-11-15(3-4-16(11)28)27-18-12(9-14(17(21)22)19(27)29)10-23-20(25-18)24-13-5-7-26(8-6-13)32(2,30)31/h9-11,13,15-17,28H,3-8H2,1-2H3,(H,23,24,25)/t11-,15-,16-/m0/s1/i2D3,13D,17D
InChIKeyYNJJANNFFASWAM-UTLVZTDESA-N
XLogP1.90
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 169009236
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]-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
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
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,2S,3S)-3-hydroxy-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253161
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
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-[(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
6-(difluoromethyl)-8-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 167189811
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1(Nc2ncc3cc(C([2H])(F)F)c(=O)n([C@H]4CC[C@H](O)[C@H]4C)c3n2)CCN(S(=O)(=O)C([2H])([2H])[2H])CC1.
What is the InChIKey of 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?
The InChIKey is YNJJANNFFASWAM-UTLVZTDESA-N. The full InChI is InChI=1S/C20H27F2N5O4S/c1-11-15(3-4-16(11)28)27-18-12(9-14(17(21)22)19(27)29)10-23-20(25-18)24-13-5-7-26(8-6-13)32(2,30)31/h9-11,13,15-17,28H,3-8H2,1-2H3,(H,23,24,25)/t11-,15-,16-/m0/s1/i2D3,13D,17D.
What are the key properties of 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?
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 has a molecular weight of 476.56 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169009351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).