4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide

C21H22N6O4 — CID 90550156

IUPAC4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H22N6O4/c1-24(2)19(29)15-9-7-14(8-10-15)6-5-11-22-16(28)12-27-13-23-18-17(27)20(30)26(4)21(31)25(18)3/h7-10,13H,11-12H2,1-4H3,(H,22,28)
InChIKeyZGWIQCUWWHTWKC-UHFFFAOYSA-N
MW422.45 g/mol
LogP-0.70
Rot. Bonds4

About 4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide

4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide (PubChem CID 90550156) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide
PubChem CID90550156
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H22N6O4/c1-24(2)19(29)15-9-7-14(8-10-15)6-5-11-22-16(28)12-27-13-23-18-17(27)20(30)26(4)21(31)25(18)3/h7-10,13H,11-12H2,1-4H3,(H,22,28)
InChIKeyZGWIQCUWWHTWKC-UHFFFAOYSA-N
XLogP-0.70
TPSA111.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 7856329
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18775835
N-(4-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 743810
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide
CID 164524269
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90549957
N-[2-(diethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844051
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;methane
CID 161164511
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3126535
7-[2-(4-hydroxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 17410865
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844053

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide (CID 90550156) is 4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C#CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide?
The InChIKey is ZGWIQCUWWHTWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-24(2)19(29)15-9-7-14(8-10-15)6-5-11-22-16(28)12-27-13-23-18-17(27)20(30)26(4)21(31)25(18)3/h7-10,13H,11-12H2,1-4H3,(H,22,28).
What are the key properties of 4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide?
4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide has a molecular weight of 422.45 g/mol, XLogP of -0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 90550156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).