About (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine
(1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine (PubChem CID 167227689) has the molecular formula C26H28FN5OS
and a molecular weight of 477.61 g/mol. Its IUPAC name is (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine.
Molecular Properties
| Compound Name | (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine |
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| PubChem CID | 167227689 |
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| Molecular Formula | C26H28FN5OS |
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| Molecular Weight | 477.61 g/mol |
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| Exact Mass | 477.20 |
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| IUPAC Name | (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine |
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| SMILES | CNCc1ccccc1-c1csc([C@@H](N)Nc2ncc(F)c3ccc(N4CCOCC4)cc23)c1 |
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| InChI | InChI=1S/C26H28FN5OS/c1-29-14-17-4-2-3-5-20(17)18-12-24(34-16-18)25(28)31-26-22-13-19(32-8-10-33-11-9-32)6-7-21(22)23(27)15-30-26/h2-7,12-13,15-16,25,29H,8-11,14,28H2,1H3,(H,30,31)/t25-/m0/s1 |
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| InChIKey | HZCAAOMLWYUDRM-VWLOTQADSA-N |
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| XLogP | 4.73 |
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| TPSA | 75.44 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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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 | 477.61 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine?
The IUPAC name of (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine (CID 167227689) is (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine.
What is the SMILES notation for (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine?
The canonical SMILES for (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine is CNCc1ccccc1-c1csc([C@@H](N)Nc2ncc(F)c3ccc(N4CCOCC4)cc23)c1.
What is the InChIKey of (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine?
The InChIKey is HZCAAOMLWYUDRM-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28FN5OS/c1-29-14-17-4-2-3-5-20(17)18-12-24(34-16-18)25(28)31-26-22-13-19(32-8-10-33-11-9-32)6-7-21(22)23(27)15-30-26/h2-7,12-13,15-16,25,29H,8-11,14,28H2,1H3,(H,30,31)/t25-/m0/s1.
What are the key properties of (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine?
(1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine has a molecular weight of 477.61 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine is sourced from PubChem (CID 167227689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).