About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 118243861) has the molecular formula C37H34N8O2
and a molecular weight of 622.73 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-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-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea |
|---|
| PubChem CID | 118243861 |
|---|
| Molecular Formula | C37H34N8O2 |
|---|
| Molecular Weight | 622.73 g/mol |
|---|
| Exact Mass | 622.28 |
|---|
| IUPAC Name | 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea |
|---|
| SMILES | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cccc5cc[nH]c45)n3)c3ccccc23)cc1 |
|---|
| InChI | InChI=1S/C37H34N8O2/c1-23-12-14-25(15-13-23)45-32(22-31(44-45)37(2,3)4)42-36(46)41-28-16-17-30(27-10-6-5-9-26(27)28)47-33-19-21-39-35(43-33)40-29-11-7-8-24-18-20-38-34(24)29/h5-22,38H,1-4H3,(H,39,40,43)(H2,41,42,46) |
|---|
| InChIKey | TWDDUEOYZSDFOS-UHFFFAOYSA-N |
|---|
| XLogP | 9.08 |
|---|
| TPSA | 121.78 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 47 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 622.73 |
| LogP ≤ 5 | 9.08 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-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-indol-7-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-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 118243861) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-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-indol-7-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-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cccc5cc[nH]c45)n3)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is TWDDUEOYZSDFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N8O2/c1-23-12-14-25(15-13-23)45-32(22-31(44-45)37(2,3)4)42-36(46)41-28-16-17-30(27-10-6-5-9-26(27)28)47-33-19-21-39-35(43-33)40-29-11-7-8-24-18-20-38-34(24)29/h5-22,38H,1-4H3,(H,39,40,43)(H2,41,42,46).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 622.73 g/mol, XLogP of 9.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 118243861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).