About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (PubChem CID 58072925) has the molecular formula C26H28N6O2
and a molecular weight of 456.55 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone |
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| PubChem CID | 58072925 |
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| Molecular Formula | C26H28N6O2 |
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| Molecular Weight | 456.55 g/mol |
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| Exact Mass | 456.23 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone |
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| SMILES | COCCN1CCN(C(=O)c2ccc(-c3ncnc(C)c3C#Cc3ccc(N)nc3)cc2)CC1 |
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| InChI | InChI=1S/C26H28N6O2/c1-19-23(9-3-20-4-10-24(27)28-17-20)25(30-18-29-19)21-5-7-22(8-6-21)26(33)32-13-11-31(12-14-32)15-16-34-2/h4-8,10,17-18H,11-16H2,1-2H3,(H2,27,28) |
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| InChIKey | NFBQJEAMVJQPNT-UHFFFAOYSA-N |
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| XLogP | 2.23 |
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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 | 34 |
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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 | 456.55 |
| LogP ≤ 5 | 2.23 |
| 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-methylpyrimidin-4-yl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (CID 58072925) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is COCCN1CCN(C(=O)c2ccc(-c3ncnc(C)c3C#Cc3ccc(N)nc3)cc2)CC1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The InChIKey is NFBQJEAMVJQPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-19-23(9-3-20-4-10-24(27)28-17-20)25(30-18-29-19)21-5-7-22(8-6-21)26(33)32-13-11-31(12-14-32)15-16-34-2/h4-8,10,17-18H,11-16H2,1-2H3,(H2,27,28).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone has a molecular weight of 456.55 g/mol, XLogP of 2.23, 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-methylpyrimidin-4-yl]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58072925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).