About N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174463) has the molecular formula C28H31FN6O2
and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]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]amino]phenyl]prop-2-enamide |
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| PubChem CID | 59174463 |
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| Molecular Formula | C28H31FN6O2 |
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| Molecular Weight | 502.59 g/mol |
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| Exact Mass | 502.25 |
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| IUPAC Name | N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC45CCC(N)(CC4)CC5)c3)ncc2F)c1 |
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| InChI | InChI=1S/C28H31FN6O2/c1-2-24(36)32-19-5-3-6-20(15-19)33-25-23(29)17-31-26(35-25)34-21-7-4-8-22(16-21)37-18-27-9-12-28(30,13-10-27)14-11-27/h2-8,15-17H,1,9-14,18,30H2,(H,32,36)(H2,31,33,34,35) |
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| InChIKey | OJCOAPIVIBSYSZ-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 114.19 Ų |
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| H-Bond Donors | 4 |
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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 | 502.59 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 4 |
| 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]amino]phenyl]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]amino]phenyl]prop-2-enamide (CID 59174463) is N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]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]amino]phenyl]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]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(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]amino]phenyl]prop-2-enamide?
The InChIKey is OJCOAPIVIBSYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-2-24(36)32-19-5-3-6-20(15-19)33-25-23(29)17-31-26(35-25)34-21-7-4-8-22(16-21)37-18-27-9-12-28(30,13-10-27)14-11-27/h2-8,15-17H,1,9-14,18,30H2,(H,32,36)(H2,31,33,34,35).
What are the key properties of N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[3-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 502.59 g/mol, XLogP of 5.66, 9 rotatable bonds, 4 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]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).