About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 58072645) has the molecular formula C26H27ClN6O2
and a molecular weight of 491.00 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone |
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| PubChem CID | 58072645 |
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| Molecular Formula | C26H27ClN6O2 |
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| Molecular Weight | 491.00 g/mol |
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| Exact Mass | 490.19 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C26H27ClN6O2/c1-2-23-21(6-3-18-4-8-24(28)29-16-18)25(31-17-30-23)19-5-7-20(22(27)15-19)26(35)33-11-9-32(10-12-33)13-14-34/h4-5,7-8,15-17,34H,2,9-14H2,1H3,(H2,28,29) |
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| InChIKey | AEPOITNLAPHSGR-UHFFFAOYSA-N |
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| XLogP | 2.49 |
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| TPSA | 108.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 491.00 |
| LogP ≤ 5 | 2.49 |
| H-Bond Donors ≤ 5 | 2 |
| 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-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 58072645) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(CCO)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-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is AEPOITNLAPHSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-2-23-21(6-3-18-4-8-24(28)29-16-18)25(31-17-30-23)19-5-7-20(22(27)15-19)26(35)33-11-9-32(10-12-33)13-14-34/h4-5,7-8,15-17,34H,2,9-14H2,1H3,(H2,28,29).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 491.00 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 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-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58072645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).