methyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate

C20H18N6O4S — CID 135367620

IUPACmethyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(N)nc2ccn(-c3ccc(S(N)(=O)=O)cc3)c12
InChIInChI=1S/C20H18N6O4S/c1-30-19(27)14-4-2-3-5-15(14)23-18-17-16(24-20(21)25-18)10-11-26(17)12-6-8-13(9-7-12)31(22,28)29/h2-11H,1H3,(H2,22,28,29)(H3,21,23,24,25)
InChIKeyJCRQNPWYWBLPHL-UHFFFAOYSA-N
MW438.47 g/mol
LogP2.18
Rot. Bonds5

About methyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate

methyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 135367620) has the molecular formula C20H18N6O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is methyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
PubChem CID135367620
Molecular FormulaC20H18N6O4S
Molecular Weight438.47 g/mol
Exact Mass438.11
IUPAC Namemethyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(N)nc2ccn(-c3ccc(S(N)(=O)=O)cc3)c12
InChIInChI=1S/C20H18N6O4S/c1-30-19(27)14-4-2-3-5-15(14)23-18-17-16(24-20(21)25-18)10-11-26(17)12-6-8-13(9-7-12)31(22,28)29/h2-11H,1H3,(H2,22,28,29)(H3,21,23,24,25)
InChIKeyJCRQNPWYWBLPHL-UHFFFAOYSA-N
XLogP2.18
TPSA155.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate (CID 135367620) is methyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(N)nc2ccn(-c3ccc(S(N)(=O)=O)cc3)c12.
What is the InChIKey of methyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is JCRQNPWYWBLPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4S/c1-30-19(27)14-4-2-3-5-15(14)23-18-17-16(24-20(21)25-18)10-11-26(17)12-6-8-13(9-7-12)31(22,28)29/h2-11H,1H3,(H2,22,28,29)(H3,21,23,24,25).
What are the key properties of methyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 438.47 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-amino-5-(4-sulfamoylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 135367620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).