About [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-cyclopentylpiperazin-1-yl)methanone
[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-cyclopentylpiperazin-1-yl)methanone (PubChem CID 58235197) has the molecular formula C30H32FN5O
and a molecular weight of 497.62 g/mol. Its IUPAC name is [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-cyclopentylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-cyclopentylpiperazin-1-yl)methanone |
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| PubChem CID | 58235197 |
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| Molecular Formula | C30H32FN5O |
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| Molecular Weight | 497.62 g/mol |
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| Exact Mass | 497.26 |
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| IUPAC Name | [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-cyclopentylpiperazin-1-yl)methanone |
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| SMILES | CCc1nccc(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C30H32FN5O/c1-2-28-25(10-7-21-8-12-29(32)34-20-21)24(13-14-33-28)22-9-11-26(27(31)19-22)30(37)36-17-15-35(16-18-36)23-5-3-4-6-23/h8-9,11-14,19-20,23H,2-6,15-18H2,1H3,(H2,32,34) |
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| InChIKey | MVMXXDBCSAMZFN-UHFFFAOYSA-N |
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| XLogP | 4.53 |
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| TPSA | 75.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 497.62 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-cyclopentylpiperazin-1-yl)methanone?
The IUPAC name of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-cyclopentylpiperazin-1-yl)methanone (CID 58235197) is [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-cyclopentylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-cyclopentylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-cyclopentylpiperazin-1-yl)methanone is CCc1nccc(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-cyclopentylpiperazin-1-yl)methanone?
The InChIKey is MVMXXDBCSAMZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O/c1-2-28-25(10-7-21-8-12-29(32)34-20-21)24(13-14-33-28)22-9-11-26(27(31)19-22)30(37)36-17-15-35(16-18-36)23-5-3-4-6-23/h8-9,11-14,19-20,23H,2-6,15-18H2,1H3,(H2,32,34).
What are the key properties of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-cyclopentylpiperazin-1-yl)methanone?
[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-cyclopentylpiperazin-1-yl)methanone has a molecular weight of 497.62 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-cyclopentylpiperazin-1-yl)methanone is sourced from PubChem (CID 58235197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).