About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone (PubChem CID 53308739) has the molecular formula C27H27ClN6O
and a molecular weight of 487.01 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone |
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| PubChem CID | 53308739 |
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| Molecular Formula | C27H27ClN6O |
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| Molecular Weight | 487.01 g/mol |
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| Exact Mass | 486.19 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C27H27ClN6O/c1-2-24-22(8-3-18-4-10-25(29)30-16-18)26(32-17-31-24)19-5-9-21(23(28)15-19)27(35)34-13-11-33(12-14-34)20-6-7-20/h4-5,9-10,15-17,20H,2,6-7,11-14H2,1H3,(H2,29,30) |
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| InChIKey | SJOBNHMHLYWXLM-UHFFFAOYSA-N |
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| XLogP | 3.66 |
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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 | 35 |
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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 | 487.01 |
| LogP ≤ 5 | 3.66 |
| 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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Frequently Asked Questions
What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone (CID 53308739) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)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-cyclopropylpiperazin-1-yl)methanone?
The InChIKey is SJOBNHMHLYWXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O/c1-2-24-22(8-3-18-4-10-25(29)30-16-18)26(32-17-31-24)19-5-9-21(23(28)15-19)27(35)34-13-11-33(12-14-34)20-6-7-20/h4-5,9-10,15-17,20H,2,6-7,11-14H2,1H3,(H2,29,30).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone has a molecular weight of 487.01 g/mol, XLogP of 3.66, 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-chlorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone is sourced from PubChem (CID 53308739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).