3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid

C20H25N5O5S — CID 58551937

IUPAC3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid
SMILESCc1nc(N)c2c(n1)N(CCCCNS(=O)(=O)c1ccc(CCC(=O)O)cc1)C(=O)C2
InChIInChI=1S/C20H25N5O5S/c1-13-23-19(21)16-12-17(26)25(20(16)24-13)11-3-2-10-22-31(29,30)15-7-4-14(5-8-15)6-9-18(27)28/h4-5,7-8,22H,2-3,6,9-12H2,1H3,(H,27,28)(H2,21,23,24)
InChIKeyCMHPKUUGKVYLQS-UHFFFAOYSA-N
MW447.52 g/mol
LogP1.03
Rot. Bonds10

About 3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid

3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid (PubChem CID 58551937) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid
PubChem CID58551937
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC Name3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid
SMILESCc1nc(N)c2c(n1)N(CCCCNS(=O)(=O)c1ccc(CCC(=O)O)cc1)C(=O)C2
InChIInChI=1S/C20H25N5O5S/c1-13-23-19(21)16-12-17(26)25(20(16)24-13)11-3-2-10-22-31(29,30)15-7-4-14(5-8-15)6-9-18(27)28/h4-5,7-8,22H,2-3,6,9-12H2,1H3,(H,27,28)(H2,21,23,24)
InChIKeyCMHPKUUGKVYLQS-UHFFFAOYSA-N
XLogP1.03
TPSA155.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid
CID 45425049
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113
6-[(4-carbamoylphenyl)sulfonylamino]hexanoic acid
CID 43241522
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
5-[(1-methylpyrazol-4-yl)sulfonylamino]pentanoic acid
CID 62033979
3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid
CID 103460294
3-[4-[(5-bromo-1-methylpyrazol-3-yl)sulfamoyl]phenyl]propanoic acid
CID 75399979
3-[4-(2-methoxypropylsulfamoyl)phenyl]propanoic acid
CID 102695591
6-[(4-ethoxyphenyl)sulfonylamino]hexanoic acid
CID 43237660
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(4-methylphenyl)propyl]benzenesulfonamide
CID 100539839

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid (CID 58551937) is 3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid is Cc1nc(N)c2c(n1)N(CCCCNS(=O)(=O)c1ccc(CCC(=O)O)cc1)C(=O)C2.
What is the InChIKey of 3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid?
The InChIKey is CMHPKUUGKVYLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-13-23-19(21)16-12-17(26)25(20(16)24-13)11-3-2-10-22-31(29,30)15-7-4-14(5-8-15)6-9-18(27)28/h4-5,7-8,22H,2-3,6,9-12H2,1H3,(H,27,28)(H2,21,23,24).
What are the key properties of 3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid?
3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid has a molecular weight of 447.52 g/mol, XLogP of 1.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 58551937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).