7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione

C21H29N7O2S — CID 6492169

IUPAC7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCc1cc(C)nc(SCC(C)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C21H29N7O2S/c1-13(12-31-19-22-14(2)10-15(3)23-19)11-28-16-17(26(4)21(30)25-18(16)29)24-20(28)27-8-6-5-7-9-27/h10,13H,5-9,11-12H2,1-4H3,(H,25,29,30)
InChIKeyABQSQDSTVOECIC-UHFFFAOYSA-N
MW443.58 g/mol
LogP2.25
Rot. Bonds6

About 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione

7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 6492169) has the molecular formula C21H29N7O2S and a molecular weight of 443.58 g/mol. Its IUPAC name is 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
PubChem CID6492169
Molecular FormulaC21H29N7O2S
Molecular Weight443.58 g/mol
Exact Mass443.21
IUPAC Name7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCc1cc(C)nc(SCC(C)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C21H29N7O2S/c1-13(12-31-19-22-14(2)10-15(3)23-19)11-28-16-17(26(4)21(30)25-18(16)29)24-20(28)27-8-6-5-7-9-27/h10,13H,5-9,11-12H2,1-4H3,(H,25,29,30)
InChIKeyABQSQDSTVOECIC-UHFFFAOYSA-N
XLogP2.25
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-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
1-[7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
CID 41106087
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
8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione
CID 40790306
8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione
CID 4899596
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
3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione
CID 44893581
7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 677803
8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1102620
7-(2-hydroxy-2-phenylethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3159078
3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione
CID 3920803
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione (CID 6492169) is 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione is Cc1cc(C)nc(SCC(C)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)n1.
What is the InChIKey of 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is ABQSQDSTVOECIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2S/c1-13(12-31-19-22-14(2)10-15(3)23-19)11-28-16-17(26(4)21(30)25-18(16)29)24-20(28)27-8-6-5-7-9-27/h10,13H,5-9,11-12H2,1-4H3,(H,25,29,30).
What are the key properties of 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 443.58 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 6492169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).