About N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]acetamide
N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 129028386) has the molecular formula C27H30F2N6O2
and a molecular weight of 508.57 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]acetamide.
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]acetamide |
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| PubChem CID | 129028386 |
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| Molecular Formula | C27H30F2N6O2 |
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| Molecular Weight | 508.57 g/mol |
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| Exact Mass | 508.24 |
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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]acetamide |
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| SMILES | CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCC(N)(CC4)CC5)c(F)c3)ncc2F)c1 |
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| InChI | InChI=1S/C27H30F2N6O2/c1-17(36)32-18-3-2-4-19(13-18)33-24-22(29)15-31-25(35-24)34-20-5-6-23(21(28)14-20)37-16-26-7-10-27(30,11-8-26)12-9-26/h2-6,13-15H,7-12,16,30H2,1H3,(H,32,36)(H2,31,33,34,35) |
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| InChIKey | XRHIXRBLZSPBNH-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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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 | 8 |
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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 | 508.57 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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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]acetamide?
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]acetamide (CID 129028386) is N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]acetamide.
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]acetamide?
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]acetamide is 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]acetamide?
The InChIKey is XRHIXRBLZSPBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-17(36)32-18-3-2-4-19(13-18)33-24-22(29)15-31-25(35-24)34-20-5-6-23(21(28)14-20)37-16-26-7-10-27(30,11-8-26)12-9-26/h2-6,13-15H,7-12,16,30H2,1H3,(H,32,36)(H2,31,33,34,35).
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]acetamide?
N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 508.57 g/mol, XLogP of 5.63, 8 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]acetamide is sourced from PubChem (CID 129028386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).