About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone (PubChem CID 53353372) has the molecular formula C29H31FN6O2
and a molecular weight of 514.61 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone |
|---|
| PubChem CID | 53353372 |
|---|
| Molecular Formula | C29H31FN6O2 |
|---|
| Molecular Weight | 514.61 g/mol |
|---|
| Exact Mass | 514.25 |
|---|
| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone |
|---|
| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCCC4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 |
|---|
| InChI | InChI=1S/C29H31FN6O2/c1-2-24-22(9-6-19-7-11-27(31)32-17-19)28(34-18-33-24)20-8-10-21(23(30)16-20)29(38)36-14-12-35(13-15-36)25-4-3-5-26(25)37/h7-8,10-11,16-18,25-26,37H,2-5,12-15H2,1H3,(H2,31,32) |
|---|
| InChIKey | HBUWXCRVXVUSIE-UHFFFAOYSA-N |
|---|
| XLogP | 2.89 |
|---|
| TPSA | 108.47 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 514.61 |
| LogP ≤ 5 | 2.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-fluorophenyl]-[4-(2-hydroxycyclopentyl)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-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone (CID 53353372) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCCC4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone?
The InChIKey is HBUWXCRVXVUSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-2-24-22(9-6-19-7-11-27(31)32-17-19)28(34-18-33-24)20-8-10-21(23(30)16-20)29(38)36-14-12-35(13-15-36)25-4-3-5-26(25)37/h7-8,10-11,16-18,25-26,37H,2-5,12-15H2,1H3,(H2,31,32).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone has a molecular weight of 514.61 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53353372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).