About 3-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-1-(4-methoxyphenyl)-1-phenylurea
3-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-1-(4-methoxyphenyl)-1-phenylurea (PubChem CID 72725221) has the molecular formula C34H32N8O3
and a molecular weight of 600.68 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-1-(4-methoxyphenyl)-1-phenylurea.
Molecular Properties
| Compound Name | 3-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-1-(4-methoxyphenyl)-1-phenylurea |
|---|
| PubChem CID | 72725221 |
|---|
| Molecular Formula | C34H32N8O3 |
|---|
| Molecular Weight | 600.68 g/mol |
|---|
| Exact Mass | 600.26 |
|---|
| IUPAC Name | 3-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-1-(4-methoxyphenyl)-1-phenylurea |
|---|
| SMILES | COc1ccc(N(C(=O)Nc2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)c2ccccc2)cc1 |
|---|
| InChI | InChI=1S/C34H32N8O3/c1-44-28-10-8-27(9-11-28)42(26-5-3-2-4-6-26)34(43)39-24-7-12-30-31(18-24)45-33(40-30)29-17-22(19-37-32(29)35)23-20-38-41(21-23)25-13-15-36-16-14-25/h2-12,17-21,25,36H,13-16H2,1H3,(H2,35,37)(H,39,43) |
|---|
| InChIKey | XWCWGOOBIPAWPA-UHFFFAOYSA-N |
|---|
| XLogP | 6.64 |
|---|
| TPSA | 136.36 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 600.68 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 3-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-1-(4-methoxyphenyl)-1-phenylurea 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 3-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-1-(4-methoxyphenyl)-1-phenylurea?
The IUPAC name of 3-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-1-(4-methoxyphenyl)-1-phenylurea (CID 72725221) is 3-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-1-(4-methoxyphenyl)-1-phenylurea.
What is the SMILES notation for 3-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-1-(4-methoxyphenyl)-1-phenylurea?
The canonical SMILES for 3-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-1-(4-methoxyphenyl)-1-phenylurea is COc1ccc(N(C(=O)Nc2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)c2ccccc2)cc1.
What is the InChIKey of 3-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-1-(4-methoxyphenyl)-1-phenylurea?
The InChIKey is XWCWGOOBIPAWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N8O3/c1-44-28-10-8-27(9-11-28)42(26-5-3-2-4-6-26)34(43)39-24-7-12-30-31(18-24)45-33(40-30)29-17-22(19-37-32(29)35)23-20-38-41(21-23)25-13-15-36-16-14-25/h2-12,17-21,25,36H,13-16H2,1H3,(H2,35,37)(H,39,43).
What are the key properties of 3-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-1-(4-methoxyphenyl)-1-phenylurea?
3-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-1-(4-methoxyphenyl)-1-phenylurea has a molecular weight of 600.68 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-1-(4-methoxyphenyl)-1-phenylurea is sourced from PubChem (CID 72725221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).