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

C20H29N5O4S — CID 169009431

IUPAC2-[[4-deuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-(trideuteriomethyl)pyrido[2,3-d]pyrimidin-7-one
SMILES[2H]C1(Nc2ncc3cc(C([2H])([2H])[2H])c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CCN(S(=O)(=O)C([2H])([2H])[2H])CC1
InChIInChI=1S/C20H29N5O4S/c1-13-11-14-12-21-19(22-15-6-9-24(10-7-15)30(3,28)29)23-17(14)25(18(13)26)16-5-4-8-20(16,2)27/h11-12,15-16,27H,4-10H2,1-3H3,(H,21,22,23)/t16-,20-/m1/s1/i1D3,3D3,15D
InChIKeyAPLCQEOLIQVWQN-FELFNJEJSA-N
MW442.59 g/mol
LogP1.41
Rot. Bonds6

About 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

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 (PubChem CID 169009431) has the molecular formula C20H29N5O4S and a molecular weight of 442.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[4-deuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-(trideuteriomethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID169009431
Molecular FormulaC20H29N5O4S
Molecular Weight442.59 g/mol
Exact Mass442.24
IUPAC Name2-[[4-deuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-(trideuteriomethyl)pyrido[2,3-d]pyrimidin-7-one
SMILES[2H]C1(Nc2ncc3cc(C([2H])([2H])[2H])c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CCN(S(=O)(=O)C([2H])([2H])[2H])CC1
InChIInChI=1S/C20H29N5O4S/c1-13-11-14-12-21-19(22-15-6-9-24(10-7-15)30(3,28)29)23-17(14)25(18(13)26)16-5-4-8-20(16,2)27/h11-12,15-16,27H,4-10H2,1-3H3,(H,21,22,23)/t16-,20-/m1/s1/i1D3,3D3,15D
InChIKeyAPLCQEOLIQVWQN-FELFNJEJSA-N
XLogP1.41
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1(Nc2ncc3cc(C([2H])([2H])[2H])c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CCN(S(=O)(=O)C([2H])([2H])[2H])CC1.
What is the InChIKey of 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?
The InChIKey is APLCQEOLIQVWQN-FELFNJEJSA-N. The full InChI is InChI=1S/C20H29N5O4S/c1-13-11-14-12-21-19(22-15-6-9-24(10-7-15)30(3,28)29)23-17(14)25(18(13)26)16-5-4-8-20(16,2)27/h11-12,15-16,27H,4-10H2,1-3H3,(H,21,22,23)/t16-,20-/m1/s1/i1D3,3D3,15D.
What are the key properties of 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?
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 has a molecular weight of 442.59 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169009431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).