2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide

C21H22N6O3S — CID 86763610

IUPAC2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide
SMILESCN(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1ccc(-c2ccsc2)cc1
InChIInChI=1S/C21H22N6O3S/c1-24(2)20-23-18-17(19(29)26(4)21(30)25(18)3)27(20)11-16(28)22-15-7-5-13(6-8-15)14-9-10-31-12-14/h5-10,12H,11H2,1-4H3,(H,22,28)
InChIKeyYFLKYQUYAYXWDX-UHFFFAOYSA-N
MW438.51 g/mol
LogP1.87
Rot. Bonds5

About 2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide

2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide (PubChem CID 86763610) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide
PubChem CID86763610
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide
SMILESCN(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1ccc(-c2ccsc2)cc1
InChIInChI=1S/C21H22N6O3S/c1-24(2)20-23-18-17(19(29)26(4)21(30)25(18)3)27(20)11-16(28)22-15-7-5-13(6-8-15)14-9-10-31-12-14/h5-10,12H,11H2,1-4H3,(H,22,28)
InChIKeyYFLKYQUYAYXWDX-UHFFFAOYSA-N
XLogP1.87
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide with MolForge

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Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide
CID 86765042
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 8870939
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide
CID 86763942
N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8018118
N-(2-acetylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8017989
1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione
CID 154715802
4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 7856329
N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
CID 90855996
2-(8-cyclopropyl-1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
CID 144748671
2-(8-cyclopropyl-2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
CID 154934652
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide
CID 86764603

Frequently Asked Questions

What is the IUPAC name of 2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide?
The IUPAC name of 2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide (CID 86763610) is 2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide.
What is the SMILES notation for 2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide?
The canonical SMILES for 2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide is CN(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1ccc(-c2ccsc2)cc1.
What is the InChIKey of 2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide?
The InChIKey is YFLKYQUYAYXWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-24(2)20-23-18-17(19(29)26(4)21(30)25(18)3)27(20)11-16(28)22-15-7-5-13(6-8-15)14-9-10-31-12-14/h5-10,12H,11H2,1-4H3,(H,22,28).
What are the key properties of 2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide?
2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide has a molecular weight of 438.51 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(dimethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]-N-(4-thiophen-3-ylphenyl)acetamide is sourced from PubChem (CID 86763610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).