About N-[3-[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide
N-[3-[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 122463680) has the molecular formula C28H30FN5O3
and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[3-[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide |
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| PubChem CID | 122463680 |
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| Molecular Formula | C28H30FN5O3 |
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| Molecular Weight | 503.58 g/mol |
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| Exact Mass | 503.23 |
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| IUPAC Name | N-[3-[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCC45CCC(N)(CC4)CC5)c3)ncc2F)c1 |
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| InChI | InChI=1S/C28H30FN5O3/c1-2-24(35)32-19-5-4-8-22(16-19)37-25-23(29)17-31-26(34-25)33-20-6-3-7-21(15-20)36-18-27-9-12-28(30,13-10-27)14-11-27/h2-8,15-17H,1,9-14,18,30H2,(H,32,35)(H,31,33,34) |
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| InChIKey | JXHYWZYPPNVRKA-UHFFFAOYSA-N |
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| XLogP | 5.71 |
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| TPSA | 111.39 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.58 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 122463680) is N-[3-[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCC45CCC(N)(CC4)CC5)c3)ncc2F)c1.
What is the InChIKey of N-[3-[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is JXHYWZYPPNVRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-2-24(35)32-19-5-4-8-22(16-19)37-25-23(29)17-31-26(34-25)33-20-6-3-7-21(15-20)36-18-27-9-12-28(30,13-10-27)14-11-27/h2-8,15-17H,1,9-14,18,30H2,(H,32,35)(H,31,33,34).
What are the key properties of N-[3-[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 503.58 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 122463680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).