About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylfuran-2-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 58073709) has the molecular formula C22H22N6O2
and a molecular weight of 402.46 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylfuran-2-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylfuran-2-yl)methanone |
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| PubChem CID | 58073709 |
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| Molecular Formula | C22H22N6O2 |
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| Molecular Weight | 402.46 g/mol |
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| Exact Mass | 402.18 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylfuran-2-yl)methanone |
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| SMILES | Cc1ccc(C(=O)N2CCN(c3ncnc(C)c3C#Cc3ccc(N)nc3)CC2)o1 |
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| InChI | InChI=1S/C22H22N6O2/c1-15-3-7-19(30-15)22(29)28-11-9-27(10-12-28)21-18(16(2)25-14-26-21)6-4-17-5-8-20(23)24-13-17/h3,5,7-8,13-14H,9-12H2,1-2H3,(H2,23,24) |
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| InChIKey | YBDZANUJZBKWGP-UHFFFAOYSA-N |
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| XLogP | 2.03 |
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| TPSA | 101.38 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 30 |
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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 | 402.46 |
| LogP ≤ 5 | 2.03 |
| 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-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylfuran-2-yl)methanone (CID 58073709) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2CCN(c3ncnc(C)c3C#Cc3ccc(N)nc3)CC2)o1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is YBDZANUJZBKWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-15-3-7-19(30-15)22(29)28-11-9-27(10-12-28)21-18(16(2)25-14-26-21)6-4-17-5-8-20(23)24-13-17/h3,5,7-8,13-14H,9-12H2,1-2H3,(H2,23,24).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylfuran-2-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 402.46 g/mol, XLogP of 2.03, 2 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-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 58073709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).