2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide

C18H22N6O3S — CID 1173804

IUPAC2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2cccc(C)n2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H22N6O3S/c1-5-9-24-14-15(22(3)18(27)23(4)16(14)26)21-17(24)28-10-13(25)20-12-8-6-7-11(2)19-12/h6-8H,5,9-10H2,1-4H3,(H,19,20,25)
InChIKeyVHBQVEFDIVLMPY-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.28
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide

2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide (PubChem CID 1173804) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
PubChem CID1173804
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2cccc(C)n2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H22N6O3S/c1-5-9-24-14-15(22(3)18(27)23(4)16(14)26)21-17(24)28-10-13(25)20-12-8-6-7-11(2)19-12/h6-8H,5,9-10H2,1-4H3,(H,19,20,25)
InChIKeyVHBQVEFDIVLMPY-UHFFFAOYSA-N
XLogP1.28
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide with MolForge

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Related Compounds

Pimefyllin
CID 65597
1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(1-piperidinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 649461
7-(2-((1H-benzo[d]imidazol-2-yl)thio)ethyl)-8-(benzyl(methyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 663276
7-Benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione
CID 817983
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
1,3,7-Trimethyl-8-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]sulfanylpurine-2,6-dione
CID 649223
3-Methyl-7-[2-methyl-3-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-propyl]-8-(4-methyl-piperidin-1-yl)-3,7-dihydro-purine-2,6-dione
CID 4554732
1,2,3,9-Tetrahydro-1,3-dimethyl-8-((2-pyridinylmethyl)thio)-2-thioxo-6H-purin-6-one
CID 97098
Pyrimido(2,1-f)purine-2,4,8(1H,3H,9H)-trione, 1,3-dimethyl-9-(3-(4-phenyl-1-piperazinyl)propyl)-
CID 3074872
3-Methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione
CID 647508
8-sec-Butylsulfanyl-3-methyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
CID 652251
3-methyl-8-[(3-methylbutyl)sulfanyl]-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 657915

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide (CID 1173804) is 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide is CCCn1c(SCC(=O)Nc2cccc(C)n2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
The InChIKey is VHBQVEFDIVLMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-5-9-24-14-15(22(3)18(27)23(4)16(14)26)21-17(24)28-10-13(25)20-12-8-6-7-11(2)19-12/h6-8H,5,9-10H2,1-4H3,(H,19,20,25).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide?
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide has a molecular weight of 402.48 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(6-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 1173804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).