8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione

C19H29N5O3S — CID 3189513

IUPAC8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
SMILESCCC1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C
InChIInChI=1S/C19H29N5O3S/c1-6-13-9-7-8-10-23(13)14(25)11-28-18-20-16-15(24(18)12(2)3)17(26)22(5)19(27)21(16)4/h12-13H,6-11H2,1-5H3
InChIKeyOXCKPKQBTUIRSR-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.90
Rot. Bonds5

About 8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione

8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione (PubChem CID 3189513) has the molecular formula C19H29N5O3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
PubChem CID3189513
Molecular FormulaC19H29N5O3S
Molecular Weight407.54 g/mol
Exact Mass407.20
IUPAC Name8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
SMILESCCC1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C
InChIInChI=1S/C19H29N5O3S/c1-6-13-9-7-8-10-23(13)14(25)11-28-18-20-16-15(24(18)12(2)3)17(26)22(5)19(27)21(16)4/h12-13H,6-11H2,1-5H3
InChIKeyOXCKPKQBTUIRSR-UHFFFAOYSA-N
XLogP1.90
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione with MolForge

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Related Compounds

8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
CID 7116813
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
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33335707
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one
CID 50834492
2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 127801756
1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78763785
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 40663109
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 2155542
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 2452392
3-ethyl-2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 35197962

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione (CID 3189513) is 8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione is CCC1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C.
What is the InChIKey of 8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The InChIKey is OXCKPKQBTUIRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3S/c1-6-13-9-7-8-10-23(13)14(25)11-28-18-20-16-15(24(18)12(2)3)17(26)22(5)19(27)21(16)4/h12-13H,6-11H2,1-5H3.
What are the key properties of 8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione has a molecular weight of 407.54 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 3189513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).