About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 53354674) has the molecular formula C27H28ClFN6O
and a molecular weight of 507.01 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone |
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| PubChem CID | 53354674 |
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| Molecular Formula | C27H28ClFN6O |
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| Molecular Weight | 507.01 g/mol |
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| Exact Mass | 506.20 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone |
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| SMILES | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C27H28ClFN6O/c1-4-23-20(7-5-18-6-8-24(30)31-15-18)26(33-16-32-23)19-13-21(28)25(22(29)14-19)27(36)35-11-9-34(10-12-35)17(2)3/h6,8,13-17H,4,9-12H2,1-3H3,(H2,30,31) |
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| InChIKey | FKSJHWZVXJQMHU-UHFFFAOYSA-N |
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| XLogP | 4.04 |
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| TPSA | 88.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.01 |
| LogP ≤ 5 | 4.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 53354674) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is FKSJHWZVXJQMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O/c1-4-23-20(7-5-18-6-8-24(30)31-15-18)26(33-16-32-23)19-13-21(28)25(22(29)14-19)27(36)35-11-9-34(10-12-35)17(2)3/h6,8,13-17H,4,9-12H2,1-3H3,(H2,30,31).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 507.01 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-chloro-6-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53354674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).