3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione

C18H23N7O3S — CID 44893581

IUPAC3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione
SMILESCC(CSc1ncccn1)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H23N7O3S/c1-12(11-29-16-19-4-3-5-20-16)10-25-13-14(23(2)18(27)22-15(13)26)21-17(25)24-6-8-28-9-7-24/h3-5,12H,6-11H2,1-2H3,(H,22,26,27)
InChIKeyNZVALTJQNNMTMK-UHFFFAOYSA-N
MW417.50 g/mol
LogP0.48
Rot. Bonds6

About 3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione

3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 44893581) has the molecular formula C18H23N7O3S and a molecular weight of 417.50 g/mol. Its IUPAC name is 3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione
PubChem CID44893581
Molecular FormulaC18H23N7O3S
Molecular Weight417.50 g/mol
Exact Mass417.16
IUPAC Name3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione
SMILESCC(CSc1ncccn1)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H23N7O3S/c1-12(11-29-16-19-4-3-5-20-16)10-25-13-14(23(2)18(27)22-15(13)26)21-17(25)24-6-8-28-9-7-24/h3-5,12H,6-11H2,1-2H3,(H,22,26,27)
InChIKeyNZVALTJQNNMTMK-UHFFFAOYSA-N
XLogP0.48
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 41426611
7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 6492169
7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 3117112
7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 7120114
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1014459
1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
CID 41106087
7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 91901264
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 99806421
3-methyl-7-[(2R)-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-pyrrolidin-1-ylpurine-2,6-dione
CID 40615043
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
CID 3065137

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione (CID 44893581) is 3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione is CC(CSc1ncccn1)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is NZVALTJQNNMTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3S/c1-12(11-29-16-19-4-3-5-20-16)10-25-13-14(23(2)18(27)22-15(13)26)21-17(25)24-6-8-28-9-7-24/h3-5,12H,6-11H2,1-2H3,(H,22,26,27).
What are the key properties of 3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione?
3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 417.50 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 44893581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).