About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone (PubChem CID 58072929) has the molecular formula C27H30N6O4S
and a molecular weight of 534.64 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone |
|---|
| PubChem CID | 58072929 |
|---|
| Molecular Formula | C27H30N6O4S |
|---|
| Molecular Weight | 534.64 g/mol |
|---|
| Exact Mass | 534.20 |
|---|
| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone |
|---|
| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 |
|---|
| InChI | InChI=1S/C27H30N6O4S/c1-4-23-21(9-6-19-7-11-25(28)29-17-19)26(31-18-30-23)20-8-10-22(24(16-20)37-3)27(34)32-12-14-33(15-13-32)38(35,36)5-2/h7-8,10-11,16-18H,4-5,12-15H2,1-3H3,(H2,28,29) |
|---|
| InChIKey | FDFYQLVTMBNTHI-UHFFFAOYSA-N |
|---|
| XLogP | 2.20 |
|---|
| TPSA | 131.61 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 534.64 |
| LogP ≤ 5 | 2.20 |
| H-Bond Donors ≤ 5 | 1 |
| 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-ethylsulfonylpiperazin-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-ethylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone (CID 58072929) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(S(=O)(=O)CC)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-ethylsulfonylpiperazin-1-yl)methanone?
The InChIKey is FDFYQLVTMBNTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-4-23-21(9-6-19-7-11-25(28)29-17-19)26(31-18-30-23)20-8-10-22(24(16-20)37-3)27(34)32-12-14-33(15-13-32)38(35,36)5-2/h7-8,10-11,16-18H,4-5,12-15H2,1-3H3,(H2,28,29).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone has a molecular weight of 534.64 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 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-ethylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 58072929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).