About 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 58073659) has the molecular formula C23H31N7O
and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide.
Molecular Properties
| Compound Name | 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide |
|---|
| PubChem CID | 58073659 |
|---|
| Molecular Formula | C23H31N7O |
|---|
| Molecular Weight | 421.55 g/mol |
|---|
| Exact Mass | 421.26 |
|---|
| IUPAC Name | 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide |
|---|
| SMILES | Cc1ncnc(N2CCC(CC(=O)NCCN(C)C)CC2)c1C#Cc1ccc(N)nc1 |
|---|
| InChI | InChI=1S/C23H31N7O/c1-17-20(6-4-19-5-7-21(24)26-15-19)23(28-16-27-17)30-11-8-18(9-12-30)14-22(31)25-10-13-29(2)3/h5,7,15-16,18H,8-14H2,1-3H3,(H2,24,26)(H,25,31) |
|---|
| InChIKey | SDOUTXVRXSDMAY-UHFFFAOYSA-N |
|---|
| XLogP | 1.45 |
|---|
| TPSA | 100.27 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 421.55 |
| LogP ≤ 5 | 1.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide 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-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 58073659) is 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide is Cc1ncnc(N2CCC(CC(=O)NCCN(C)C)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is SDOUTXVRXSDMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O/c1-17-20(6-4-19-5-7-21(24)26-15-19)23(28-16-27-17)30-11-8-18(9-12-30)14-22(31)25-10-13-29(2)3/h5,7,15-16,18H,8-14H2,1-3H3,(H2,24,26)(H,25,31).
What are the key properties of 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide?
2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 421.55 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 58073659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).