About [5-amino-4-methyl-3-(morpholin-4-ylmethyl)thieno[2,3-c]pyridazin-6-yl]-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]methanol
[5-amino-4-methyl-3-(morpholin-4-ylmethyl)thieno[2,3-c]pyridazin-6-yl]-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]methanol (PubChem CID 123637800) has the molecular formula C21H24F3N5O4S2
and a molecular weight of 531.58 g/mol. Its IUPAC name is [5-amino-4-methyl-3-(morpholin-4-ylmethyl)thieno[2,3-c]pyridazin-6-yl]-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]methanol.
Molecular Properties
| Compound Name | [5-amino-4-methyl-3-(morpholin-4-ylmethyl)thieno[2,3-c]pyridazin-6-yl]-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]methanol |
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| PubChem CID | 123637800 |
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| Molecular Formula | C21H24F3N5O4S2 |
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| Molecular Weight | 531.58 g/mol |
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| Exact Mass | 531.12 |
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| IUPAC Name | [5-amino-4-methyl-3-(morpholin-4-ylmethyl)thieno[2,3-c]pyridazin-6-yl]-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]methanol |
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| SMILES | Cc1c(CN2CCOCC2)nnc2sc(C(O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c12 |
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| InChI | InChI=1S/C21H24F3N5O4S2/c1-12-15(11-29-6-8-33-9-7-29)27-28-20-16(12)17(25)18(34-20)19(30)26-10-13-2-4-14(5-3-13)35(31,32)21(22,23)24/h2-5,19,26,30H,6-11,25H2,1H3 |
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| InChIKey | HEWXPMSWIQIMHS-UHFFFAOYSA-N |
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| XLogP | 2.49 |
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| TPSA | 130.67 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.58 |
| LogP ≤ 5 | 2.49 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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 [5-amino-4-methyl-3-(morpholin-4-ylmethyl)thieno[2,3-c]pyridazin-6-yl]-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]methanol?
The IUPAC name of [5-amino-4-methyl-3-(morpholin-4-ylmethyl)thieno[2,3-c]pyridazin-6-yl]-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]methanol (CID 123637800) is [5-amino-4-methyl-3-(morpholin-4-ylmethyl)thieno[2,3-c]pyridazin-6-yl]-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]methanol.
What is the SMILES notation for [5-amino-4-methyl-3-(morpholin-4-ylmethyl)thieno[2,3-c]pyridazin-6-yl]-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]methanol?
The canonical SMILES for [5-amino-4-methyl-3-(morpholin-4-ylmethyl)thieno[2,3-c]pyridazin-6-yl]-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]methanol is Cc1c(CN2CCOCC2)nnc2sc(C(O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c12.
What is the InChIKey of [5-amino-4-methyl-3-(morpholin-4-ylmethyl)thieno[2,3-c]pyridazin-6-yl]-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]methanol?
The InChIKey is HEWXPMSWIQIMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O4S2/c1-12-15(11-29-6-8-33-9-7-29)27-28-20-16(12)17(25)18(34-20)19(30)26-10-13-2-4-14(5-3-13)35(31,32)21(22,23)24/h2-5,19,26,30H,6-11,25H2,1H3.
What are the key properties of [5-amino-4-methyl-3-(morpholin-4-ylmethyl)thieno[2,3-c]pyridazin-6-yl]-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]methanol?
[5-amino-4-methyl-3-(morpholin-4-ylmethyl)thieno[2,3-c]pyridazin-6-yl]-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]methanol has a molecular weight of 531.58 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-methyl-3-(morpholin-4-ylmethyl)thieno[2,3-c]pyridazin-6-yl]-[[4-(trifluoromethylsulfonyl)phenyl]methylamino]methanol is sourced from PubChem (CID 123637800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).