About N-(benzylsulfamoyl)-2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
N-(benzylsulfamoyl)-2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (PubChem CID 58688015) has the molecular formula C28H30N6O6S2
and a molecular weight of 610.72 g/mol. Its IUPAC name is N-(benzylsulfamoyl)-2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(benzylsulfamoyl)-2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine |
|---|
| PubChem CID | 58688015 |
|---|
| Molecular Formula | C28H30N6O6S2 |
|---|
| Molecular Weight | 610.72 g/mol |
|---|
| Exact Mass | 610.17 |
|---|
| IUPAC Name | N-(benzylsulfamoyl)-2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine |
|---|
| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(C2CC2)nc1OCCOc1ncc(SC)cn1 |
|---|
| InChI | InChI=1S/C28H30N6O6S2/c1-37-22-10-6-7-11-23(22)40-24-26(34-42(35,36)31-16-19-8-4-3-5-9-19)32-25(20-12-13-20)33-27(24)38-14-15-39-28-29-17-21(41-2)18-30-28/h3-11,17-18,20,31H,12-16H2,1-2H3,(H,32,33,34) |
|---|
| InChIKey | SAPSZSOWBXQTJF-UHFFFAOYSA-N |
|---|
| XLogP | 4.57 |
|---|
| TPSA | 146.68 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 15 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 610.72 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N-(benzylsulfamoyl)-2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine 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 N-(benzylsulfamoyl)-2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The IUPAC name of N-(benzylsulfamoyl)-2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine (CID 58688015) is N-(benzylsulfamoyl)-2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine.
What is the SMILES notation for N-(benzylsulfamoyl)-2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The canonical SMILES for N-(benzylsulfamoyl)-2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(C2CC2)nc1OCCOc1ncc(SC)cn1.
What is the InChIKey of N-(benzylsulfamoyl)-2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
The InChIKey is SAPSZSOWBXQTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O6S2/c1-37-22-10-6-7-11-23(22)40-24-26(34-42(35,36)31-16-19-8-4-3-5-9-19)32-25(20-12-13-20)33-27(24)38-14-15-39-28-29-17-21(41-2)18-30-28/h3-11,17-18,20,31H,12-16H2,1-2H3,(H,32,33,34).
What are the key properties of N-(benzylsulfamoyl)-2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine?
N-(benzylsulfamoyl)-2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine has a molecular weight of 610.72 g/mol, XLogP of 4.57, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylsulfamoyl)-2-cyclopropyl-5-(2-methoxyphenoxy)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine is sourced from PubChem (CID 58688015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).