About 4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 67692090) has the molecular formula C27H39FN4O3
and a molecular weight of 486.63 g/mol. Its IUPAC name is 4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.
Molecular Properties
| Compound Name | 4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine |
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| PubChem CID | 67692090 |
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| Molecular Formula | C27H39FN4O3 |
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| Molecular Weight | 486.63 g/mol |
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| Exact Mass | 486.30 |
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| IUPAC Name | 4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine |
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| SMILES | COCCNC1CCC(Nc2cc(-c3cccc(NCC4(OC)CCOCC4)c3)c(F)cn2)CC1 |
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| InChI | InChI=1S/C27H39FN4O3/c1-33-15-12-29-21-6-8-22(9-7-21)32-26-17-24(25(28)18-30-26)20-4-3-5-23(16-20)31-19-27(34-2)10-13-35-14-11-27/h3-5,16-18,21-22,29,31H,6-15,19H2,1-2H3,(H,30,32) |
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| InChIKey | ZSUBEWIIMFLAPP-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 76.67 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 486.63 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 67692090) is 4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(Nc2cc(-c3cccc(NCC4(OC)CCOCC4)c3)c(F)cn2)CC1.
What is the InChIKey of 4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The InChIKey is ZSUBEWIIMFLAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN4O3/c1-33-15-12-29-21-6-8-22(9-7-21)32-26-17-24(25(28)18-30-26)20-4-3-5-23(16-20)31-19-27(34-2)10-13-35-14-11-27/h3-5,16-18,21-22,29,31H,6-15,19H2,1-2H3,(H,30,32).
What are the key properties of 4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 486.63 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-fluoro-4-[3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 67692090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).