N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide

C19H19N5O5S — CID 146283134

IUPACN-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C#CCn2c(=O)n(C)c(=O)c3c2nc(S(C)(=O)=O)n3C)c1
InChIInChI=1S/C19H19N5O5S/c1-12(25)20-14-9-5-7-13(11-14)8-6-10-24-16-15(17(26)23(3)19(24)27)22(2)18(21-16)30(4,28)29/h5,7,9,11H,10H2,1-4H3,(H,20,25)
InChIKeyHBJZAVUBKFWQCQ-UHFFFAOYSA-N
MW429.46 g/mol
LogP-0.15
Rot. Bonds3

About N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide

N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide (PubChem CID 146283134) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide
PubChem CID146283134
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC NameN-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C#CCn2c(=O)n(C)c(=O)c3c2nc(S(C)(=O)=O)n3C)c1
InChIInChI=1S/C19H19N5O5S/c1-12(25)20-14-9-5-7-13(11-14)8-6-10-24-16-15(17(26)23(3)19(24)27)22(2)18(21-16)30(4,28)29/h5,7,9,11H,10H2,1-4H3,(H,20,25)
InChIKeyHBJZAVUBKFWQCQ-UHFFFAOYSA-N
XLogP-0.15
TPSA125.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-[8-(2-hydroxyethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]phenyl]prop-2-enamide
CID 146283065
3-[3-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione;1,7-dimethyl-8-methylsulfonyl-3-prop-2-ynylpurine-2,6-dione;N-(3-iodophenyl)-N',N'-dimethylethane-1,2-diamine
CID 161297640
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide
CID 146282966
8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione
CID 146283118
3-[3-(2,3-dihydro-1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
CID 146283050
1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione
CID 940119
N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 1138443
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]prop-2-ynamide
CID 174323752
ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate
CID 10268194
N-[3-(cyclopropanecarbonylamino)-5-[3-(7-methyl-1,1,6,8-tetraoxo-3,4-dihydro-2H-purino[7,8-e][1,2,5]thiadiazin-9-yl)prop-1-ynyl]phenyl]cyclopropanecarboxamide
CID 146283159
methyl 3-[2-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]phenyl]ethynyl]benzoate
CID 55531556

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide?
The IUPAC name of N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide (CID 146283134) is N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide is CC(=O)Nc1cccc(C#CCn2c(=O)n(C)c(=O)c3c2nc(S(C)(=O)=O)n3C)c1.
What is the InChIKey of N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide?
The InChIKey is HBJZAVUBKFWQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S/c1-12(25)20-14-9-5-7-13(11-14)8-6-10-24-16-15(17(26)23(3)19(24)27)22(2)18(21-16)30(4,28)29/h5,7,9,11H,10H2,1-4H3,(H,20,25).
What are the key properties of N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide?
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide has a molecular weight of 429.46 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide is sourced from PubChem (CID 146283134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).