About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (PubChem CID 53353762) has the molecular formula C29H31ClN6O2
and a molecular weight of 531.06 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone |
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| PubChem CID | 53353762 |
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| Molecular Formula | C29H31ClN6O2 |
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| Molecular Weight | 531.06 g/mol |
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| Exact Mass | 530.22 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone |
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| SMILES | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C29H31ClN6O2/c1-2-26-24(6-3-20-4-8-27(31)32-18-20)28(34-19-33-26)21-5-7-23(25(30)17-21)29(37)36-13-11-35(12-14-36)22-9-15-38-16-10-22/h4-5,7-8,17-19,22H,2,9-16H2,1H3,(H2,31,32) |
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| InChIKey | RTDGYXSFJCXDAM-UHFFFAOYSA-N |
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| XLogP | 3.67 |
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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 | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.06 |
| LogP ≤ 5 | 3.67 |
| 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-(oxan-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (CID 53353762) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(oxan-4-yl)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-(oxan-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)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-(oxan-4-yl)piperazin-1-yl]methanone?
The InChIKey is RTDGYXSFJCXDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c1-2-26-24(6-3-20-4-8-27(31)32-18-20)28(34-19-33-26)21-5-7-23(25(30)17-21)29(37)36-13-11-35(12-14-36)22-9-15-38-16-10-22/h4-5,7-8,17-19,22H,2,9-16H2,1H3,(H2,31,32).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone has a molecular weight of 531.06 g/mol, XLogP of 3.67, 4 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-(oxan-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53353762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).