About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 58072888) has the molecular formula C29H30F2N6O2
and a molecular weight of 532.60 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone |
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| PubChem CID | 58072888 |
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| Molecular Formula | C29H30F2N6O2 |
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| Molecular Weight | 532.60 g/mol |
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| Exact Mass | 532.24 |
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| IUPAC Name | [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone |
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| SMILES | CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 |
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| InChI | InChI=1S/C29H30F2N6O2/c1-2-25-22(5-3-19-4-6-26(32)33-17-19)28(35-18-34-25)20-15-23(30)27(24(31)16-20)29(38)37-9-7-21(8-10-37)36-11-13-39-14-12-36/h4,6,15-18,21H,2,7-14H2,1H3,(H2,32,33) |
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| InChIKey | SUUMWGNYUOCOLH-UHFFFAOYSA-N |
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| XLogP | 3.30 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 532.60 |
| LogP ≤ 5 | 3.30 |
| 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]-2,6-difluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 58072888) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The InChIKey is SUUMWGNYUOCOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O2/c1-2-25-22(5-3-19-4-6-26(32)33-17-19)28(35-18-34-25)20-15-23(30)27(24(31)16-20)29(38)37-9-7-21(8-10-37)36-11-13-39-14-12-36/h4,6,15-18,21H,2,7-14H2,1H3,(H2,32,33).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 532.60 g/mol, XLogP of 3.30, 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]-2,6-difluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58072888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).