N-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide

C22H29N5O5S — CID 646954

IUPACN-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1
InChIInChI=1S/C22H29N5O5S/c1-7-31-14-9-10-16(32-8-2)15(11-14)23-17(28)12-33-21-24-19-18(27(21)13(3)4)20(29)26(6)22(30)25(19)5/h9-11,13H,7-8,12H2,1-6H3,(H,23,28)
InChIKeyVAVDYIMQDLYGBY-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.54
Rot. Bonds9

About N-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide

N-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide (PubChem CID 646954) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide
PubChem CID646954
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC NameN-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide
SMILESCCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1
InChIInChI=1S/C22H29N5O5S/c1-7-31-14-9-10-16(32-8-2)15(11-14)23-17(28)12-33-21-24-19-18(27(21)13(3)4)20(29)26(6)22(30)25(19)5/h9-11,13H,7-8,12H2,1-6H3,(H,23,28)
InChIKeyVAVDYIMQDLYGBY-UHFFFAOYSA-N
XLogP2.54
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide with MolForge

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Related Compounds

9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3936354
7-hydroxy-9-(3-methoxyphenyl)-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 3117115
7-Isopropyl-8-{2-[4-(4-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 648775
N-(2,5-diethoxyphenyl)-2-[(3-methyl-2-imidazo[4,5-b]pyridinyl)thio]acetamide
CID 649938
N-(2,5-Dimethoxy-phenyl)-2-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetamide
CID 650357
N-(3-Methoxy-phenyl)-2-[2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-benzoimidazol-1-yl]-acetamide
CID 650532
N-(2,5-Diethoxy-phenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetamide
CID 652612
N-Benzo[1,3]dioxol-5-yl-2-(7-isopropyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetamide
CID 653791
8-(ethylsulfanyl)-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 3107951
7-(2-hydroxy-3-phenoxypropyl)-8-(isopropylthio)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 3107977
7-(2-hydroxy-3-phenoxypropyl)-8-[(2-hydroxypropyl)sulfanyl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 3119963
N-[4-[2-(1,3-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethoxy]phenyl]acetamide
CID 44437229

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide (CID 646954) is N-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide is CCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide?
The InChIKey is VAVDYIMQDLYGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-7-31-14-9-10-16(32-8-2)15(11-14)23-17(28)12-33-21-24-19-18(27(21)13(3)4)20(29)26(6)22(30)25(19)5/h9-11,13H,7-8,12H2,1-6H3,(H,23,28).
What are the key properties of N-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide?
N-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide has a molecular weight of 475.57 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 646954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).