About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 58073077) 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-(oxolan-2-ylmethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone |
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| PubChem CID | 58073077 |
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| Molecular Formula | C29H31FN6O2 |
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| Molecular Weight | 514.61 g/mol |
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| Exact Mass | 514.25 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCO4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C29H31FN6O2/c1-2-26-24(8-5-20-6-10-27(31)32-17-20)28(34-19-33-26)21-7-9-23(25(30)16-21)29(37)36-13-11-35(12-14-36)18-22-4-3-15-38-22/h6-7,9-10,16-17,19,22H,2-4,11-15,18H2,1H3,(H2,31,32) |
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| InChIKey | AGNNECORVWYOSN-UHFFFAOYSA-N |
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| XLogP | 3.16 |
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| TPSA | 97.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.61 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (CID 58073077) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCO4)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-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is AGNNECORVWYOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-2-26-24(8-5-20-6-10-27(31)32-17-20)28(34-19-33-26)21-7-9-23(25(30)16-21)29(37)36-13-11-35(12-14-36)18-22-4-3-15-38-22/h6-7,9-10,16-17,19,22H,2-4,11-15,18H2,1H3,(H2,31,32).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 514.61 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 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-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58073077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).