About N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174740) has the molecular formula C27H29FN6O2
and a molecular weight of 488.57 g/mol. Its IUPAC name is N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide |
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| PubChem CID | 59174740 |
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| Molecular Formula | C27H29FN6O2 |
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| Molecular Weight | 488.57 g/mol |
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| Exact Mass | 488.23 |
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| IUPAC Name | N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC45CCN(CC4)CC5)c3)ncc2F)c1 |
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| InChI | InChI=1S/C27H29FN6O2/c1-2-24(35)30-19-5-3-6-20(15-19)31-25-23(28)17-29-26(33-25)32-21-7-4-8-22(16-21)36-18-27-9-12-34(13-10-27)14-11-27/h2-8,15-17H,1,9-14,18H2,(H,30,35)(H2,29,31,32,33) |
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| InChIKey | SZFWWRQHRNKDOL-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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| TPSA | 91.41 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.57 |
| LogP ≤ 5 | 5.09 |
| 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-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174740) is N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC45CCN(CC4)CC5)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is SZFWWRQHRNKDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-2-24(35)30-19-5-3-6-20(15-19)31-25-23(28)17-29-26(33-25)32-21-7-4-8-22(16-21)36-18-27-9-12-34(13-10-27)14-11-27/h2-8,15-17H,1,9-14,18H2,(H,30,35)(H2,29,31,32,33).
What are the key properties of N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 488.57 g/mol, XLogP of 5.09, 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-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).