About tert-butyl 3-(3-methylsulfonyloxypropyl)-4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]indazole-1-carboxylate
tert-butyl 3-(3-methylsulfonyloxypropyl)-4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]indazole-1-carboxylate (PubChem CID 59233593) has the molecular formula C27H28N6O6S
and a molecular weight of 564.62 g/mol. Its IUPAC name is tert-butyl 3-(3-methylsulfonyloxypropyl)-4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]indazole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-(3-methylsulfonyloxypropyl)-4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]indazole-1-carboxylate |
|---|
| PubChem CID | 59233593 |
|---|
| Molecular Formula | C27H28N6O6S |
|---|
| Molecular Weight | 564.62 g/mol |
|---|
| Exact Mass | 564.18 |
|---|
| IUPAC Name | tert-butyl 3-(3-methylsulfonyloxypropyl)-4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]indazole-1-carboxylate |
|---|
| SMILES | CC(C)(C)OC(=O)n1nc(CCCOS(C)(=O)=O)c2c(Nc3c(-c4ncccn4)oc4cnccc34)cccc21 |
|---|
| InChI | InChI=1S/C27H28N6O6S/c1-27(2,3)39-26(34)33-20-10-5-8-18(22(20)19(32-33)9-6-15-37-40(4,35)36)31-23-17-11-14-28-16-21(17)38-24(23)25-29-12-7-13-30-25/h5,7-8,10-14,16,31H,6,9,15H2,1-4H3 |
|---|
| InChIKey | JVPIVTFDFSEVLA-UHFFFAOYSA-N |
|---|
| XLogP | 5.07 |
|---|
| TPSA | 151.33 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 12 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 564.62 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl 3-(3-methylsulfonyloxypropyl)-4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]indazole-1-carboxylate 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 tert-butyl 3-(3-methylsulfonyloxypropyl)-4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-methylsulfonyloxypropyl)-4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]indazole-1-carboxylate (CID 59233593) is tert-butyl 3-(3-methylsulfonyloxypropyl)-4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methylsulfonyloxypropyl)-4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methylsulfonyloxypropyl)-4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(CCCOS(C)(=O)=O)c2c(Nc3c(-c4ncccn4)oc4cnccc34)cccc21.
What is the InChIKey of tert-butyl 3-(3-methylsulfonyloxypropyl)-4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]indazole-1-carboxylate?
The InChIKey is JVPIVTFDFSEVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O6S/c1-27(2,3)39-26(34)33-20-10-5-8-18(22(20)19(32-33)9-6-15-37-40(4,35)36)31-23-17-11-14-28-16-21(17)38-24(23)25-29-12-7-13-30-25/h5,7-8,10-14,16,31H,6,9,15H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methylsulfonyloxypropyl)-4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]indazole-1-carboxylate?
tert-butyl 3-(3-methylsulfonyloxypropyl)-4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]indazole-1-carboxylate has a molecular weight of 564.62 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methylsulfonyloxypropyl)-4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]indazole-1-carboxylate is sourced from PubChem (CID 59233593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).