About ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741420) has the molecular formula C33H40N6O4
and a molecular weight of 584.72 g/mol. Its IUPAC name is ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate |
|---|
| PubChem CID | 126741420 |
|---|
| Molecular Formula | C33H40N6O4 |
|---|
| Molecular Weight | 584.72 g/mol |
|---|
| Exact Mass | 584.31 |
|---|
| IUPAC Name | ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate |
|---|
| SMILES | CCOC(=O)c1cc(-c2ccc(N(C)C3CCOCC3)nc2)c2c(C(C)C)nn(-c3cccc(N4CCOCC4)c3)c2n1 |
|---|
| InChI | InChI=1S/C33H40N6O4/c1-5-43-33(40)28-20-27(23-9-10-29(34-21-23)37(4)24-11-15-41-16-12-24)30-31(22(2)3)36-39(32(30)35-28)26-8-6-7-25(19-26)38-13-17-42-18-14-38/h6-10,19-22,24H,5,11-18H2,1-4H3 |
|---|
| InChIKey | SKPKACBOLQWHPZ-UHFFFAOYSA-N |
|---|
| XLogP | 5.23 |
|---|
| TPSA | 94.84 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 584.72 |
| LogP ≤ 5 | 5.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-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 ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741420) is ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(N(C)C3CCOCC3)nc2)c2c(C(C)C)nn(-c3cccc(N4CCOCC4)c3)c2n1.
What is the InChIKey of ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is SKPKACBOLQWHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-5-43-33(40)28-20-27(23-9-10-29(34-21-23)37(4)24-11-15-41-16-12-24)30-31(22(2)3)36-39(32(30)35-28)26-8-6-7-25(19-26)38-13-17-42-18-14-38/h6-10,19-22,24H,5,11-18H2,1-4H3.
What are the key properties of ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 584.72 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).