About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone (PubChem CID 58072672) has the molecular formula C29H34N6O2
and a molecular weight of 498.63 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone |
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| PubChem CID | 58072672 |
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| Molecular Formula | C29H34N6O2 |
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| Molecular Weight | 498.63 g/mol |
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| Exact Mass | 498.27 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone |
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| SMILES | CCCCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2OC)CC1 |
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| InChI | InChI=1S/C29H34N6O2/c1-4-6-13-34-14-16-35(17-15-34)29(36)24-11-9-22(18-26(24)37-3)28-23(25(5-2)32-20-33-28)10-7-21-8-12-27(30)31-19-21/h8-9,11-12,18-20H,4-6,13-17H2,1-3H3,(H2,30,31) |
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| InChIKey | CRMCETCPMDFMLH-UHFFFAOYSA-N |
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| XLogP | 3.65 |
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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 | 7 |
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| Heavy Atoms | 37 |
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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 | 498.63 |
| LogP ≤ 5 | 3.65 |
| 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-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone (CID 58072672) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone is CCCCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2OC)CC1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone?
The InChIKey is CRMCETCPMDFMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-4-6-13-34-14-16-35(17-15-34)29(36)24-11-9-22(18-26(24)37-3)28-23(25(5-2)32-20-33-28)10-7-21-8-12-27(30)31-19-21/h8-9,11-12,18-20H,4-6,13-17H2,1-3H3,(H2,30,31).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone has a molecular weight of 498.63 g/mol, XLogP of 3.65, 7 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-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone is sourced from PubChem (CID 58072672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).