1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione

C18H21N5O3S — CID 90522411

IUPAC1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC(c3ccsc3)CC2)n(C)c1=O
InChIInChI=1S/C18H21N5O3S/c1-20-16-15(17(25)21(2)18(20)26)23(11-19-16)9-14(24)22-6-3-12(4-7-22)13-5-8-27-10-13/h5,8,10-12H,3-4,6-7,9H2,1-2H3
InChIKeyVAAZZDXLMAWXNM-UHFFFAOYSA-N
MW387.47 g/mol
LogP0.90
Rot. Bonds3

About 1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione (PubChem CID 90522411) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione
PubChem CID90522411
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC(c3ccsc3)CC2)n(C)c1=O
InChIInChI=1S/C18H21N5O3S/c1-20-16-15(17(25)21(2)18(20)26)23(11-19-16)9-14(24)22-6-3-12(4-7-22)13-5-8-27-10-13/h5,8,10-12H,3-4,6-7,9H2,1-2H3
InChIKeyVAAZZDXLMAWXNM-UHFFFAOYSA-N
XLogP0.90
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione with MolForge

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Related Compounds

7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90632226
1,3-dimethyl-7-[2-oxo-2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]purine-2,6-dione
CID 3715936
7-[2-[3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90608828
7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 121146596
1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 121151310
7-[2-[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 23854247
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
CID 90592326
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
CID 92659273
1,3-dimethyl-7-[2-oxo-2-(4-quinoxalin-2-yloxypiperidin-1-yl)ethyl]purine-2,6-dione
CID 90559993
7-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 46898190
7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 121154453

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione (CID 90522411) is 1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2CCC(c3ccsc3)CC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione?
The InChIKey is VAAZZDXLMAWXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-20-16-15(17(25)21(2)18(20)26)23(11-19-16)9-14(24)22-6-3-12(4-7-22)13-5-8-27-10-13/h5,8,10-12H,3-4,6-7,9H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione has a molecular weight of 387.47 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione is sourced from PubChem (CID 90522411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).