methyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate

C23H31N5O6S — CID 58552066

IUPACmethyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate
SMILESCOCCN(CCCCN1C(=O)Cc2c(N)nc(C)nc21)S(=O)(=O)c1cccc(CC(=O)OC)c1
InChIInChI=1S/C23H31N5O6S/c1-16-25-22(24)19-15-20(29)28(23(19)26-16)10-5-4-9-27(11-12-33-2)35(31,32)18-8-6-7-17(13-18)14-21(30)34-3/h6-8,13H,4-5,9-12,14-15H2,1-3H3,(H2,24,25,26)
InChIKeyAJHOCDRZINQZLY-UHFFFAOYSA-N
MW505.60 g/mol
LogP1.09
Rot. Bonds12

About methyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate

methyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate (PubChem CID 58552066) has the molecular formula C23H31N5O6S and a molecular weight of 505.60 g/mol. Its IUPAC name is methyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate
PubChem CID58552066
Molecular FormulaC23H31N5O6S
Molecular Weight505.60 g/mol
Exact Mass505.20
IUPAC Namemethyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate
SMILESCOCCN(CCCCN1C(=O)Cc2c(N)nc(C)nc21)S(=O)(=O)c1cccc(CC(=O)OC)c1
InChIInChI=1S/C23H31N5O6S/c1-16-25-22(24)19-15-20(29)28(23(19)26-16)10-5-4-9-27(11-12-33-2)35(31,32)18-8-6-7-17(13-18)14-21(30)34-3/h6-8,13H,4-5,9-12,14-15H2,1-3H3,(H2,24,25,26)
InChIKeyAJHOCDRZINQZLY-UHFFFAOYSA-N
XLogP1.09
TPSA145.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate
CID 58551980
methyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate
CID 58551966
methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate
CID 58551931
methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate
CID 11621196
3-[bis(2-methoxyethyl)sulfamoyl]benzoic acid
CID 2119389
3-cyano-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61060489
N,N-bis(2-methoxyethyl)-3-[(3-morpholin-4-ylpropylamino)methyl]benzenesulfonamide
CID 59826455
3-[bis(2-methoxyethyl)sulfamoyl]-N-(2,4-dimethylphenyl)benzamide
CID 8001344
3-[bis(2-methoxyethyl)sulfamoyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 4849210
methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate
CID 594753
3-[ethyl(2-methoxyethyl)sulfamoyl]benzoic acid
CID 61384452
4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129977

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate (CID 58552066) is methyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate is COCCN(CCCCN1C(=O)Cc2c(N)nc(C)nc21)S(=O)(=O)c1cccc(CC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate?
The InChIKey is AJHOCDRZINQZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O6S/c1-16-25-22(24)19-15-20(29)28(23(19)26-16)10-5-4-9-27(11-12-33-2)35(31,32)18-8-6-7-17(13-18)14-21(30)34-3/h6-8,13H,4-5,9-12,14-15H2,1-3H3,(H2,24,25,26).
What are the key properties of methyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate?
methyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate has a molecular weight of 505.60 g/mol, XLogP of 1.09, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate is sourced from PubChem (CID 58552066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).