About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 58072763) has the molecular formula C27H30N6O3
and a molecular weight of 486.58 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone |
|---|
| PubChem CID | 58072763 |
|---|
| Molecular Formula | C27H30N6O3 |
|---|
| Molecular Weight | 486.58 g/mol |
|---|
| Exact Mass | 486.24 |
|---|
| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone |
|---|
| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCO)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 |
|---|
| InChI | InChI=1S/C27H30N6O3/c1-3-23-21(7-4-19-5-9-25(28)29-17-19)26(31-18-30-23)20-6-8-22(24(16-20)36-2)27(35)33-12-10-32(11-13-33)14-15-34/h5-6,8-9,16-18,34H,3,10-15H2,1-2H3,(H2,28,29) |
|---|
| InChIKey | DXRNNAXMRGAJBC-UHFFFAOYSA-N |
|---|
| XLogP | 1.84 |
|---|
| TPSA | 117.70 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 486.58 |
| LogP ≤ 5 | 1.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone 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 [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 58072763) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(CCO)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is DXRNNAXMRGAJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-3-23-21(7-4-19-5-9-25(28)29-17-19)26(31-18-30-23)20-6-8-22(24(16-20)36-2)27(35)33-12-10-32(11-13-33)14-15-34/h5-6,8-9,16-18,34H,3,10-15H2,1-2H3,(H2,28,29).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 486.58 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58072763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).