About 4-[6-[4-(azidomethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
4-[6-[4-(azidomethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 58441662) has the molecular formula C25H26N8O2S
and a molecular weight of 502.60 g/mol. Its IUPAC name is 4-[6-[4-(azidomethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine.
Molecular Properties
| Compound Name | 4-[6-[4-(azidomethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine |
|---|
| PubChem CID | 58441662 |
|---|
| Molecular Formula | C25H26N8O2S |
|---|
| Molecular Weight | 502.60 g/mol |
|---|
| Exact Mass | 502.19 |
|---|
| IUPAC Name | 4-[6-[4-(azidomethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine |
|---|
| SMILES | [N-]=[N+]=NCC12CCC(c3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)(CC1)OC2 |
|---|
| InChI | InChI=1S/C25H26N8O2S/c26-32-28-14-24-4-6-25(7-5-24,35-15-24)20-12-19-21(36-20)23(33-8-10-34-11-9-33)30-22(29-19)16-2-1-3-18-17(16)13-27-31-18/h1-3,12-13H,4-11,14-15H2,(H,27,31) |
|---|
| InChIKey | HKMWDISFYQAJOO-UHFFFAOYSA-N |
|---|
| XLogP | 5.17 |
|---|
| TPSA | 124.92 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 502.60 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
|---|
Analyze 4-[6-[4-(azidomethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine 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 4-[6-[4-(azidomethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-[4-(azidomethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 58441662) is 4-[6-[4-(azidomethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-[4-(azidomethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-[4-(azidomethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine is [N-]=[N+]=NCC12CCC(c3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)(CC1)OC2.
What is the InChIKey of 4-[6-[4-(azidomethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is HKMWDISFYQAJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2S/c26-32-28-14-24-4-6-25(7-5-24,35-15-24)20-12-19-21(36-20)23(33-8-10-34-11-9-33)30-22(29-19)16-2-1-3-18-17(16)13-27-31-18/h1-3,12-13H,4-11,14-15H2,(H,27,31).
What are the key properties of 4-[6-[4-(azidomethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[6-[4-(azidomethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 502.60 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(azidomethyl)-2-oxabicyclo[2.2.2]octan-1-yl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 58441662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).