About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone (PubChem CID 58072582) has the molecular formula C26H27ClN6O3S
and a molecular weight of 539.06 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone |
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| PubChem CID | 58072582 |
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| Molecular Formula | C26H27ClN6O3S |
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| Molecular Weight | 539.06 g/mol |
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| Exact Mass | 538.16 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C26H27ClN6O3S/c1-3-23-21(8-5-18-6-10-24(28)29-16-18)25(31-17-30-23)19-7-9-20(22(27)15-19)26(34)32-11-13-33(14-12-32)37(35,36)4-2/h6-7,9-10,15-17H,3-4,11-14H2,1-2H3,(H2,28,29) |
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| InChIKey | CBMXZSXTNWSDCO-UHFFFAOYSA-N |
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| XLogP | 2.84 |
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| TPSA | 122.38 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.06 |
| LogP ≤ 5 | 2.84 |
| 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-chlorophenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone (CID 58072582) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(S(=O)(=O)CC)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-chlorophenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The InChIKey is CBMXZSXTNWSDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O3S/c1-3-23-21(8-5-18-6-10-24(28)29-16-18)25(31-17-30-23)19-7-9-20(22(27)15-19)26(34)32-11-13-33(14-12-32)37(35,36)4-2/h6-7,9-10,15-17H,3-4,11-14H2,1-2H3,(H2,28,29).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone has a molecular weight of 539.06 g/mol, XLogP of 2.84, 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-chlorophenyl]-(4-ethylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 58072582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).