3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride

C23H24FN5O6S — CID 155555026

IUPAC3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride
SMILESCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCNC(=O)c2cccc(S(=O)(=O)F)c2)c1=O
InChIInChI=1S/C23H24FN5O6S/c1-3-10-29-22(31)19-20(26-18-14-16(35-2)8-12-27(18)19)28(23(29)32)11-5-9-25-21(30)15-6-4-7-17(13-15)36(24,33)34/h4,6-8,12-14H,3,5,9-11H2,1-2H3,(H,25,30)
InChIKeyFLEBRGQXVQGAEF-UHFFFAOYSA-N
MW517.54 g/mol
LogP1.71
Rot. Bonds9

About 3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride

3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride (PubChem CID 155555026) has the molecular formula C23H24FN5O6S and a molecular weight of 517.54 g/mol. Its IUPAC name is 3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride
PubChem CID155555026
Molecular FormulaC23H24FN5O6S
Molecular Weight517.54 g/mol
Exact Mass517.14
IUPAC Name3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride
SMILESCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCNC(=O)c2cccc(S(=O)(=O)F)c2)c1=O
InChIInChI=1S/C23H24FN5O6S/c1-3-10-29-22(31)19-20(26-18-14-16(35-2)8-12-27(18)19)28(23(29)32)11-5-9-25-21(30)15-6-4-7-17(13-15)36(24,33)34/h4,6-8,12-14H,3,5,9-11H2,1-2H3,(H,25,30)
InChIKeyFLEBRGQXVQGAEF-UHFFFAOYSA-N
XLogP1.71
TPSA133.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride
CID 155513958
4-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)butyl 3-fluorosulfonylbenzoate
CID 155567253
4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride
CID 10390375
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
3-methoxy-N-tridecylbenzamide
CID 139819898
3-methoxy-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]benzamide
CID 110419698
3-methoxy-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19297962
3-[(4-methoxyphenyl)sulfamoyl]-N-(3-methoxypropyl)benzamide
CID 26593268
3-methoxy-N-[2-(pentylsulfamoyl)ethyl]benzamide
CID 18582832
N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 3117661
methyl 4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]butanoate
CID 18109757
3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 57448629

Frequently Asked Questions

What is the IUPAC name of 3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride (CID 155555026) is 3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride is CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCNC(=O)c2cccc(S(=O)(=O)F)c2)c1=O.
What is the InChIKey of 3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride?
The InChIKey is FLEBRGQXVQGAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O6S/c1-3-10-29-22(31)19-20(26-18-14-16(35-2)8-12-27(18)19)28(23(29)32)11-5-9-25-21(30)15-6-4-7-17(13-15)36(24,33)34/h4,6-8,12-14H,3,5,9-11H2,1-2H3,(H,25,30).
What are the key properties of 3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride?
3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride has a molecular weight of 517.54 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(8-methoxy-2,4-dioxo-3-propylpurino[7,8-a]pyridin-1-yl)propylcarbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 155555026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).