About N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174502) has the molecular formula C28H30F2N6O2
and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide |
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| PubChem CID | 59174502 |
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| Molecular Formula | C28H30F2N6O2 |
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| Molecular Weight | 520.58 g/mol |
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| Exact Mass | 520.24 |
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| IUPAC Name | N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCC(N)(CC4)CC5)c(F)c3)ncc2F)c1 |
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| InChI | InChI=1S/C28H30F2N6O2/c1-2-24(37)33-18-4-3-5-19(14-18)34-25-22(30)16-32-26(36-25)35-20-6-7-23(21(29)15-20)38-17-27-8-11-28(31,12-9-27)13-10-27/h2-7,14-16H,1,8-13,17,31H2,(H,33,37)(H2,32,34,35,36) |
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| InChIKey | YWEDQWBPIAANJC-UHFFFAOYSA-N |
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| XLogP | 5.80 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.58 |
| LogP ≤ 5 | 5.80 |
| 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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Analyze N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174502) is N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCC(N)(CC4)CC5)c(F)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is YWEDQWBPIAANJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-2-24(37)33-18-4-3-5-19(14-18)34-25-22(30)16-32-26(36-25)35-20-6-7-23(21(29)15-20)38-17-27-8-11-28(31,12-9-27)13-10-27/h2-7,14-16H,1,8-13,17,31H2,(H,33,37)(H2,32,34,35,36).
What are the key properties of N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 520.58 g/mol, XLogP of 5.80, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).