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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).