About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 58072608) has the molecular formula C24H22FN5O2
and a molecular weight of 431.47 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone |
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| PubChem CID | 58072608 |
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| Molecular Formula | C24H22FN5O2 |
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| Molecular Weight | 431.47 g/mol |
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| Exact Mass | 431.18 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C24H22FN5O2/c1-2-21-19(6-3-15-4-8-22(26)27-12-15)23(29-14-28-21)16-5-7-18(20(25)11-16)24(32)30-10-9-17(31)13-30/h4-5,7-8,11-12,14,17,31H,2,9-10,13H2,1H3,(H2,26,27)/t17-/m0/s1 |
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| InChIKey | KUWGSNAXZXLPHP-KRWDZBQOSA-N |
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| XLogP | 2.43 |
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| TPSA | 105.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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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 | 431.47 |
| LogP ≤ 5 | 2.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 58072608) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](O)C3)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]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is KUWGSNAXZXLPHP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-2-21-19(6-3-15-4-8-22(26)27-12-15)23(29-14-28-21)16-5-7-18(20(25)11-16)24(32)30-10-9-17(31)13-30/h4-5,7-8,11-12,14,17,31H,2,9-10,13H2,1H3,(H2,26,27)/t17-/m0/s1.
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 431.47 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 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-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 58072608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).