3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione

C17H23N7O2S2 — CID 667409

IUPAC3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione
SMILESCc1nnc(SCCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1
InChIInChI=1S/C17H23N7O2S2/c1-11-20-21-17(28-11)27-10-6-9-24-12-13(22(2)16(26)19-14(12)25)18-15(24)23-7-4-3-5-8-23/h3-10H2,1-2H3,(H,19,25,26)
InChIKeyNBMNVSIJFWSQHT-UHFFFAOYSA-N
MW421.55 g/mol
LogP1.76
Rot. Bonds6

About 3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione

3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 667409) has the molecular formula C17H23N7O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione
PubChem CID667409
Molecular FormulaC17H23N7O2S2
Molecular Weight421.55 g/mol
Exact Mass421.14
IUPAC Name3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione
SMILESCc1nnc(SCCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1
InChIInChI=1S/C17H23N7O2S2/c1-11-20-21-17(28-11)27-10-6-9-24-12-13(22(2)16(26)19-14(12)25)18-15(24)23-7-4-3-5-8-23/h3-10H2,1-2H3,(H,19,25,26)
InChIKeyNBMNVSIJFWSQHT-UHFFFAOYSA-N
XLogP1.76
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
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
8-(azepan-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 1092011
8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 663033
7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615
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-(2-hydrazinylethyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 5128003
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-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione
CID 6965336
3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione
CID 82018460
8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione (CID 667409) is 3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione is Cc1nnc(SCCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1.
What is the InChIKey of 3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is NBMNVSIJFWSQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O2S2/c1-11-20-21-17(28-11)27-10-6-9-24-12-13(22(2)16(26)19-14(12)25)18-15(24)23-7-4-3-5-8-23/h3-10H2,1-2H3,(H,19,25,26).
What are the key properties of 3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione?
3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 421.55 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 667409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).