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

C18H21N5O5S — CID 58551980

IUPACmethyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(S(=O)(=O)NCCN2C(=O)Cc3c(N)nc(C)nc32)c1
InChIInChI=1S/C18H21N5O5S/c1-11-21-17(19)14-10-15(24)23(18(14)22-11)7-6-20-29(26,27)13-5-3-4-12(8-13)9-16(25)28-2/h3-5,8,20H,6-7,9-10H2,1-2H3,(H2,19,21,22)
InChIKeyWKPKUHDDFBMWSL-UHFFFAOYSA-N
MW419.46 g/mol
LogP-0.05
Rot. Bonds7

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

methyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate (PubChem CID 58551980) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is methyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate
PubChem CID58551980
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Namemethyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(S(=O)(=O)NCCN2C(=O)Cc3c(N)nc(C)nc32)c1
InChIInChI=1S/C18H21N5O5S/c1-11-21-17(19)14-10-15(24)23(18(14)22-11)7-6-20-29(26,27)13-5-3-4-12(8-13)9-16(25)28-2/h3-5,8,20H,6-7,9-10H2,1-2H3,(H2,19,21,22)
InChIKeyWKPKUHDDFBMWSL-UHFFFAOYSA-N
XLogP-0.05
TPSA144.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate
CID 58552066
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
3-[4-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butylsulfamoyl]phenyl]propanoic acid
CID 58551937
methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate
CID 11705634
methyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 43665916
N-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-methylbenzenesulfonamide
CID 110719186
ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
CID 60643076
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 70153486
3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 16786055
3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide
CID 119324497

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate (CID 58551980) is methyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate is COC(=O)Cc1cccc(S(=O)(=O)NCCN2C(=O)Cc3c(N)nc(C)nc32)c1.
What is the InChIKey of methyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate?
The InChIKey is WKPKUHDDFBMWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-11-21-17(19)14-10-15(24)23(18(14)22-11)7-6-20-29(26,27)13-5-3-4-12(8-13)9-16(25)28-2/h3-5,8,20H,6-7,9-10H2,1-2H3,(H2,19,21,22).
What are the key properties of methyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate?
methyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate has a molecular weight of 419.46 g/mol, XLogP of -0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate is sourced from PubChem (CID 58551980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).