[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide

C66H66N23O16S+ — CID 123387858

IUPAC[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c([N+](=O)[O-])c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OCc3ccccc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc([N+](C)=O)c2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2nccs2)n(C)c1=O
InChIInChI=1S/C22H21N5O4.C16H16N6O5.C16H16N6O4.C12H12N6O3S/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)12-18(28)24-16-8-10-17(11-9-16)31-13-15-6-4-3-5-7-15;1-9-4-5-10(11(6-9)22(26)27)18-12(23)7-21-8-17-14-13(21)15(24)20(3)16(25)19(14)2;1-19-14-13(15(24)20(2)16(19)25)22(9-17-14)8-12(23)18-10-5-4-6-11(7-10)21(3)26;1-16-9-8(10(20)17(2)12(16)21)18(6-14-9)5-7(19)15-11-13-3-4-22-11/h3-11,14H,12-13H2,1-2H3,(H,24,28);4-6,8H,7H2,1-3H3,(H,18,23);4-7,9H,8H2,1-3H3;3-4,6H,5H2,1-2H3,(H,13,15,19)/p+1
InChIKeyGDTKTPJOQBIEHO-UHFFFAOYSA-O
MW1469.47 g/mol
LogP1.58
Rot. Bonds17

About [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide

[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 123387858) has the molecular formula C66H66N23O16S+ and a molecular weight of 1469.47 g/mol. Its IUPAC name is [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID123387858
Molecular FormulaC66H66N23O16S+
Molecular Weight1469.47 g/mol
Exact Mass1468.48
IUPAC Name[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c([N+](=O)[O-])c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OCc3ccccc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc([N+](C)=O)c2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2nccs2)n(C)c1=O
InChIInChI=1S/C22H21N5O4.C16H16N6O5.C16H16N6O4.C12H12N6O3S/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)12-18(28)24-16-8-10-17(11-9-16)31-13-15-6-4-3-5-7-15;1-9-4-5-10(11(6-9)22(26)27)18-12(23)7-21-8-17-14-13(21)15(24)20(3)16(25)19(14)2;1-19-14-13(15(24)20(2)16(19)25)22(9-17-14)8-12(23)18-10-5-4-6-11(7-10)21(3)26;1-16-9-8(10(20)17(2)12(16)21)18(6-14-9)5-7(19)15-11-13-3-4-22-11/h3-11,14H,12-13H2,1-2H3,(H,24,28);4-6,8H,7H2,1-3H3,(H,18,23);4-7,9H,8H2,1-3H3;3-4,6H,5H2,1-2H3,(H,13,15,19)/p+1
InChIKeyGDTKTPJOQBIEHO-UHFFFAOYSA-O
XLogP1.58
TPSA449.02 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds17
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001469.47
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 123780591
N-(2-chlorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]methanimine oxide;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 157940427
N-[4-(amino-methylidene-oxo-lambda6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 159747666
N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]methanimine oxide;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 161509064
N-(4-butan-2-ylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 157734853
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-phenylpyrazin-2-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenyl-3-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 158312752

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 123387858) is [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide is Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c([N+](=O)[O-])c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OCc3ccccc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc([N+](C)=O)c2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2nccs2)n(C)c1=O.
What is the InChIKey of [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is GDTKTPJOQBIEHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N5O4.C16H16N6O5.C16H16N6O4.C12H12N6O3S/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)12-18(28)24-16-8-10-17(11-9-16)31-13-15-6-4-3-5-7-15;1-9-4-5-10(11(6-9)22(26)27)18-12(23)7-21-8-17-14-13(21)15(24)20(3)16(25)19(14)2;1-19-14-13(15(24)20(2)16(19)25)22(9-17-14)8-12(23)18-10-5-4-6-11(7-10)21(3)26;1-16-9-8(10(20)17(2)12(16)21)18(6-14-9)5-7(19)15-11-13-3-4-22-11/h3-11,14H,12-13H2,1-2H3,(H,24,28);4-6,8H,7H2,1-3H3,(H,18,23);4-7,9H,8H2,1-3H3;3-4,6H,5H2,1-2H3,(H,13,15,19)/p+1.
What are the key properties of [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide?
[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 1469.47 g/mol, XLogP of 1.58, 17 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 123387858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).