About (2S)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
(2S)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine (PubChem CID 134408593) has the molecular formula C27H33N13O
and a molecular weight of 555.65 g/mol. Its IUPAC name is (2S)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine.
Molecular Properties
| Compound Name | (2S)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine |
|---|
| PubChem CID | 134408593 |
|---|
| Molecular Formula | C27H33N13O |
|---|
| Molecular Weight | 555.65 g/mol |
|---|
| Exact Mass | 555.29 |
|---|
| IUPAC Name | (2S)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine |
|---|
| SMILES | CCN1CCC(n2cc(-c3cnc(N4CCO[C@H](Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cn2)CC1 |
|---|
| InChI | InChI=1S/C27H33N13O/c1-3-37-6-4-22(5-7-37)39-16-20(12-32-39)19-10-29-27(30-11-19)38-8-9-41-23(17-38)18-40-26-25(34-35-40)28-14-24(33-26)21-13-31-36(2)15-21/h10-16,22-23H,3-9,17-18H2,1-2H3/t23-/m0/s1 |
|---|
| InChIKey | NYOBWLXJORIKOS-QHCPKHFHSA-N |
|---|
| XLogP | 1.84 |
|---|
| TPSA | 133.62 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 14 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 555.65 |
| LogP ≤ 5 | 1.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Analyze (2S)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine 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 (2S)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
The IUPAC name of (2S)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine (CID 134408593) is (2S)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine.
What is the SMILES notation for (2S)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
The canonical SMILES for (2S)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine is CCN1CCC(n2cc(-c3cnc(N4CCO[C@H](Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cn2)CC1.
What is the InChIKey of (2S)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
The InChIKey is NYOBWLXJORIKOS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N13O/c1-3-37-6-4-22(5-7-37)39-16-20(12-32-39)19-10-29-27(30-11-19)38-8-9-41-23(17-38)18-40-26-25(34-35-40)28-14-24(33-26)21-13-31-36(2)15-21/h10-16,22-23H,3-9,17-18H2,1-2H3/t23-/m0/s1.
What are the key properties of (2S)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
(2S)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine has a molecular weight of 555.65 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine is sourced from PubChem (CID 134408593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).