8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

C20H27N7O2S — CID 40622641

IUPAC8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESC[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)C1
InChIInChI=1S/C20H27N7O2S/c1-13-10-14(2)12-26(11-13)19-23-16-15(17(28)25(4)20(29)24(16)3)27(19)8-9-30-18-21-6-5-7-22-18/h5-7,13-14H,8-12H2,1-4H3/t13-,14-/m1/s1
InChIKeyXVGHTSDUGWIMLB-ZIAGYGMSSA-N
MW429.55 g/mol
LogP1.50
Rot. Bonds5

About 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (PubChem CID 40622641) has the molecular formula C20H27N7O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
PubChem CID40622641
Molecular FormulaC20H27N7O2S
Molecular Weight429.55 g/mol
Exact Mass429.19
IUPAC Name8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESC[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)C1
InChIInChI=1S/C20H27N7O2S/c1-13-10-14(2)12-26(11-13)19-23-16-15(17(28)25(4)20(29)24(16)3)27(19)8-9-30-18-21-6-5-7-22-18/h5-7,13-14H,8-12H2,1-4H3/t13-,14-/m1/s1
InChIKeyXVGHTSDUGWIMLB-ZIAGYGMSSA-N
XLogP1.50
TPSA90.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione with MolForge

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Related Compounds

7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 25305633
1-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)purin-8-yl]piperidine-4-carboxamide
CID 3404507
8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione
CID 41106072
7-[(2-chlorophenyl)methyl]-8-(3,5-dimethylpiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 5096851
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1397583
1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2989533
1,3-dimethyl-8-[(3R)-3-methylpiperidin-1-yl]-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 40622543
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione
CID 4892268
1,3-dimethyl-8-(3-methylpiperidin-1-yl)-7-(2-methylpropyl)purine-2,6-dione
CID 16802682
3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione
CID 7011867
8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
CID 4310241
8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 6998161

Frequently Asked Questions

What is the IUPAC name of 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The IUPAC name of 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (CID 40622641) is 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The canonical SMILES for 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)C1.
What is the InChIKey of 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The InChIKey is XVGHTSDUGWIMLB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H27N7O2S/c1-13-10-14(2)12-26(11-13)19-23-16-15(17(28)25(4)20(29)24(16)3)27(19)8-9-30-18-21-6-5-7-22-18/h5-7,13-14H,8-12H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione has a molecular weight of 429.55 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is sourced from PubChem (CID 40622641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).