About (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine
(1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine (PubChem CID 156526888) has the molecular formula C26H29FN6OS
and a molecular weight of 492.62 g/mol. Its IUPAC name is (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine.
Molecular Properties
| Compound Name | (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine |
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| PubChem CID | 156526888 |
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| Molecular Formula | C26H29FN6OS |
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| Molecular Weight | 492.62 g/mol |
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| Exact Mass | 492.21 |
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| IUPAC Name | (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine |
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| SMILES | CNCc1c(F)cccc1-c1ccc([C@@H](N)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)s1 |
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| InChI | InChI=1S/C26H29FN6OS/c1-16-18-7-6-17(33-10-12-34-13-11-33)14-20(18)26(32-31-16)30-25(28)24-9-8-23(35-24)19-4-3-5-22(27)21(19)15-29-2/h3-9,14,25,29H,10-13,15,28H2,1-2H3,(H,30,32)/t25-/m0/s1 |
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| InChIKey | PCPCHMGBYPYNAN-VWLOTQADSA-N |
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| XLogP | 4.43 |
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| TPSA | 88.33 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 492.62 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine?
The IUPAC name of (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine (CID 156526888) is (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine.
What is the SMILES notation for (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine?
The canonical SMILES for (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine is CNCc1c(F)cccc1-c1ccc([C@@H](N)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)s1.
What is the InChIKey of (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine?
The InChIKey is PCPCHMGBYPYNAN-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29FN6OS/c1-16-18-7-6-17(33-10-12-34-13-11-33)14-20(18)26(32-31-16)30-25(28)24-9-8-23(35-24)19-4-3-5-22(27)21(19)15-29-2/h3-9,14,25,29H,10-13,15,28H2,1-2H3,(H,30,32)/t25-/m0/s1.
What are the key properties of (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine?
(1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine has a molecular weight of 492.62 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine is sourced from PubChem (CID 156526888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).