About 2-(2-cyanopropan-2-yl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
2-(2-cyanopropan-2-yl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90462952) has the molecular formula C29H32N6O3
and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
Molecular Properties
| Compound Name | 2-(2-cyanopropan-2-yl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide |
|---|
| PubChem CID | 90462952 |
|---|
| Molecular Formula | C29H32N6O3 |
|---|
| Molecular Weight | 512.61 g/mol |
|---|
| Exact Mass | 512.25 |
|---|
| IUPAC Name | 2-(2-cyanopropan-2-yl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide |
|---|
| SMILES | Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1 |
|---|
| InChI | InChI=1S/C29H32N6O3/c1-19-4-5-22(32-28(37)20-6-7-31-25(12-20)29(2,3)18-30)15-24(19)21-13-26(34-8-10-38-11-9-34)33-27(14-21)35-16-23(36)17-35/h4-7,12-15,23,36H,8-11,16-17H2,1-3H3,(H,32,37) |
|---|
| InChIKey | XPGUTZJBGBALBR-UHFFFAOYSA-N |
|---|
| XLogP | 3.52 |
|---|
| TPSA | 114.61 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 512.61 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-(2-cyanopropan-2-yl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide 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 2-(2-cyanopropan-2-yl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 90462952) is 2-(2-cyanopropan-2-yl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is XPGUTZJBGBALBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-19-4-5-22(32-28(37)20-6-7-31-25(12-20)29(2,3)18-30)15-24(19)21-13-26(34-8-10-38-11-9-34)33-27(14-21)35-16-23(36)17-35/h4-7,12-15,23,36H,8-11,16-17H2,1-3H3,(H,32,37).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90462952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).