About propan-2-yl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
propan-2-yl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44605427) has the molecular formula C28H36N8O4
and a molecular weight of 548.65 g/mol. Its IUPAC name is propan-2-yl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | propan-2-yl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate |
|---|
| PubChem CID | 44605427 |
|---|
| Molecular Formula | C28H36N8O4 |
|---|
| Molecular Weight | 548.65 g/mol |
|---|
| Exact Mass | 548.29 |
|---|
| IUPAC Name | propan-2-yl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate |
|---|
| SMILES | CC(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1 |
|---|
| InChI | InChI=1S/C28H36N8O4/c1-18(2)40-28(38)35-11-9-22(10-12-35)36-26-23(17-29-36)25(34-13-15-39-16-14-34)32-24(33-26)19-3-5-20(6-4-19)30-27(37)31-21-7-8-21/h3-6,17-18,21-22H,7-16H2,1-2H3,(H2,30,31,37) |
|---|
| InChIKey | OTEZFXTVGGVQLS-UHFFFAOYSA-N |
|---|
| XLogP | 3.80 |
|---|
| TPSA | 126.74 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 548.65 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze propan-2-yl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-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 propan-2-yl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44605427) is propan-2-yl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1.
What is the InChIKey of propan-2-yl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is OTEZFXTVGGVQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4/c1-18(2)40-28(38)35-11-9-22(10-12-35)36-26-23(17-29-36)25(34-13-15-39-16-14-34)32-24(33-26)19-3-5-20(6-4-19)30-27(37)31-21-7-8-21/h3-6,17-18,21-22H,7-16H2,1-2H3,(H2,30,31,37).
What are the key properties of propan-2-yl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
propan-2-yl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 548.65 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44605427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).