About ethane;ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate
ethane;ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate (PubChem CID 171626368) has the molecular formula C27H29N7O4
and a molecular weight of 515.57 g/mol. Its IUPAC name is ethane;ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | ethane;ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate |
|---|
| PubChem CID | 171626368 |
|---|
| Molecular Formula | C27H29N7O4 |
|---|
| Molecular Weight | 515.57 g/mol |
|---|
| Exact Mass | 515.23 |
|---|
| IUPAC Name | ethane;ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate |
|---|
| SMILES | CC.CCOC(=O)c1cnc(Nc2ccn(C)n2)nc1Nc1cccc(-c2nc3ccccc3o2)c1OC |
|---|
| InChI | InChI=1S/C25H23N7O4.C2H6/c1-4-35-24(33)16-14-26-25(29-20-12-13-32(2)31-20)30-22(16)27-18-10-7-8-15(21(18)34-3)23-28-17-9-5-6-11-19(17)36-23;1-2/h5-14H,4H2,1-3H3,(H2,26,27,29,30,31);1-2H3 |
|---|
| InChIKey | GUTDPWMFJSAGEA-UHFFFAOYSA-N |
|---|
| XLogP | 5.72 |
|---|
| TPSA | 129.22 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 515.57 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze ethane;ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-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 ethane;ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethane;ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate (CID 171626368) is ethane;ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethane;ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethane;ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate is CC.CCOC(=O)c1cnc(Nc2ccn(C)n2)nc1Nc1cccc(-c2nc3ccccc3o2)c1OC.
What is the InChIKey of ethane;ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate?
The InChIKey is GUTDPWMFJSAGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O4.C2H6/c1-4-35-24(33)16-14-26-25(29-20-12-13-32(2)31-20)30-22(16)27-18-10-7-8-15(21(18)34-3)23-28-17-9-5-6-11-19(17)36-23;1-2/h5-14H,4H2,1-3H3,(H2,26,27,29,30,31);1-2H3.
What are the key properties of ethane;ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate?
ethane;ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 171626368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).