About N-[3-ethanimidoyl-4-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(pyrrolidin-2-ylmethyl)pyrrol-2-yl]-2-methylpropan-1-imine
N-[3-ethanimidoyl-4-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(pyrrolidin-2-ylmethyl)pyrrol-2-yl]-2-methylpropan-1-imine (PubChem CID 123513511) has the molecular formula C33H37FN6O2
and a molecular weight of 568.70 g/mol. Its IUPAC name is N-[3-ethanimidoyl-4-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(pyrrolidin-2-ylmethyl)pyrrol-2-yl]-2-methylpropan-1-imine.
Molecular Properties
| Compound Name | N-[3-ethanimidoyl-4-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(pyrrolidin-2-ylmethyl)pyrrol-2-yl]-2-methylpropan-1-imine |
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| PubChem CID | 123513511 |
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| Molecular Formula | C33H37FN6O2 |
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| Molecular Weight | 568.70 g/mol |
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| Exact Mass | 568.30 |
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| IUPAC Name | N-[3-ethanimidoyl-4-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(pyrrolidin-2-ylmethyl)pyrrol-2-yl]-2-methylpropan-1-imine |
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| SMILES | [H]/N=C(\C)c1c(-c2ccc(Oc3cc(F)cc(OCc4cnc(C)nc4)c3)cc2)cn(CC2CCCN2)c1N=CC(C)C |
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| InChI | InChI=1S/C33H37FN6O2/c1-21(2)15-39-33-32(22(3)35)31(19-40(33)18-27-6-5-11-36-27)25-7-9-28(10-8-25)42-30-13-26(34)12-29(14-30)41-20-24-16-37-23(4)38-17-24/h7-10,12-17,19,21,27,35-36H,5-6,11,18,20H2,1-4H3/b35-22+,39-15? |
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| InChIKey | MLFDHPJVNGPTIW-OVXDWDROSA-N |
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| XLogP | 7.26 |
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| TPSA | 97.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.70 |
| LogP ≤ 5 | 7.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze N-[3-ethanimidoyl-4-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(pyrrolidin-2-ylmethyl)pyrrol-2-yl]-2-methylpropan-1-imine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[3-ethanimidoyl-4-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(pyrrolidin-2-ylmethyl)pyrrol-2-yl]-2-methylpropan-1-imine?
The IUPAC name of N-[3-ethanimidoyl-4-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(pyrrolidin-2-ylmethyl)pyrrol-2-yl]-2-methylpropan-1-imine (CID 123513511) is N-[3-ethanimidoyl-4-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(pyrrolidin-2-ylmethyl)pyrrol-2-yl]-2-methylpropan-1-imine.
What is the SMILES notation for N-[3-ethanimidoyl-4-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(pyrrolidin-2-ylmethyl)pyrrol-2-yl]-2-methylpropan-1-imine?
The canonical SMILES for N-[3-ethanimidoyl-4-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(pyrrolidin-2-ylmethyl)pyrrol-2-yl]-2-methylpropan-1-imine is [H]/N=C(\C)c1c(-c2ccc(Oc3cc(F)cc(OCc4cnc(C)nc4)c3)cc2)cn(CC2CCCN2)c1N=CC(C)C.
What is the InChIKey of N-[3-ethanimidoyl-4-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(pyrrolidin-2-ylmethyl)pyrrol-2-yl]-2-methylpropan-1-imine?
The InChIKey is MLFDHPJVNGPTIW-OVXDWDROSA-N. The full InChI is InChI=1S/C33H37FN6O2/c1-21(2)15-39-33-32(22(3)35)31(19-40(33)18-27-6-5-11-36-27)25-7-9-28(10-8-25)42-30-13-26(34)12-29(14-30)41-20-24-16-37-23(4)38-17-24/h7-10,12-17,19,21,27,35-36H,5-6,11,18,20H2,1-4H3/b35-22+,39-15?.
What are the key properties of N-[3-ethanimidoyl-4-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(pyrrolidin-2-ylmethyl)pyrrol-2-yl]-2-methylpropan-1-imine?
N-[3-ethanimidoyl-4-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(pyrrolidin-2-ylmethyl)pyrrol-2-yl]-2-methylpropan-1-imine has a molecular weight of 568.70 g/mol, XLogP of 7.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethanimidoyl-4-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(pyrrolidin-2-ylmethyl)pyrrol-2-yl]-2-methylpropan-1-imine is sourced from PubChem (CID 123513511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).