About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73297078) has the molecular formula C36H33N9O2
and a molecular weight of 623.72 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.
Molecular Properties
| Compound Name | 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea |
|---|
| PubChem CID | 73297078 |
|---|
| Molecular Formula | C36H33N9O2 |
|---|
| Molecular Weight | 623.72 g/mol |
|---|
| Exact Mass | 623.28 |
|---|
| IUPAC Name | 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea |
|---|
| SMILES | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5cn[nH]c5c4)n3)c3ccccc23)cc1 |
|---|
| InChI | InChI=1S/C36H33N9O2/c1-22-9-13-25(14-10-22)45-32(20-31(44-45)36(2,3)4)41-35(46)40-28-15-16-30(27-8-6-5-7-26(27)28)47-33-17-18-37-34(42-33)39-24-12-11-23-21-38-43-29(23)19-24/h5-21H,1-4H3,(H,38,43)(H,37,39,42)(H2,40,41,46) |
|---|
| InChIKey | HJRPFKFKQKOALO-UHFFFAOYSA-N |
|---|
| XLogP | 8.48 |
|---|
| TPSA | 134.67 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 47 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 623.72 |
| LogP ≤ 5 | 8.48 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea 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 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73297078) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5cn[nH]c5c4)n3)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is HJRPFKFKQKOALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N9O2/c1-22-9-13-25(14-10-22)45-32(20-31(44-45)36(2,3)4)41-35(46)40-28-15-16-30(27-8-6-5-7-26(27)28)47-33-17-18-37-34(42-33)39-24-12-11-23-21-38-43-29(23)19-24/h5-21H,1-4H3,(H,38,43)(H,37,39,42)(H2,40,41,46).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 623.72 g/mol, XLogP of 8.48, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 73297078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).