8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione

C18H28N6O3S — CID 1172271

IUPAC8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCn1c(SCC(=O)N2CCN(CC)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H28N6O3S/c1-5-7-24-14-15(20(3)18(27)21(4)16(14)26)19-17(24)28-12-13(25)23-10-8-22(6-2)9-11-23/h5-12H2,1-4H3
InChIKeySLXWLADKPZMGGQ-UHFFFAOYSA-N
MW408.53 g/mol
LogP0.10
Rot. Bonds6

About 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione

8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione (PubChem CID 1172271) has the molecular formula C18H28N6O3S and a molecular weight of 408.53 g/mol. Its IUPAC name is 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione
PubChem CID1172271
Molecular FormulaC18H28N6O3S
Molecular Weight408.53 g/mol
Exact Mass408.19
IUPAC Name8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCn1c(SCC(=O)N2CCN(CC)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H28N6O3S/c1-5-7-24-14-15(20(3)18(27)21(4)16(14)26)19-17(24)28-12-13(25)23-10-8-22(6-2)9-11-23/h5-12H2,1-4H3
InChIKeySLXWLADKPZMGGQ-UHFFFAOYSA-N
XLogP0.10
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione with MolForge

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Related Compounds

7-ethyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3186650
1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 7116816
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512
2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3506716
7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 7116557
1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione
CID 2967214
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanylpurine-2,6-dione
CID 1083160
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 650308
7-butyl-8-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3178544
N'-acetyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetohydrazide
CID 3178475
N-cyclopentyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1071246

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione (CID 1172271) is 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione is CCCn1c(SCC(=O)N2CCN(CC)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione?
The InChIKey is SLXWLADKPZMGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3S/c1-5-7-24-14-15(20(3)18(27)21(4)16(14)26)19-17(24)28-12-13(25)23-10-8-22(6-2)9-11-23/h5-12H2,1-4H3.
What are the key properties of 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione?
8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione has a molecular weight of 408.53 g/mol, XLogP of 0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 1172271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).