Methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
C50H71FN10O4S2Si — CID 155592977
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(CCCCCNCCCN2CCN(C)CC2)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F
InChIInChI=1S/C50H71FN10O4S2Si/c1-38-35-45(55-56-47(38)54-50-61(37-64-33-34-68(6,7)8)41-18-10-11-19-43(41)66-50)60(27-13-9-12-23-52-24-16-26-59-30-28-58(4)29-31-59)49-53-46(48(62)63-5)44(67-49)20-15-32-65-42-22-21-39(36-40(42)51)17-14-25-57(2)3/h10-11,18-19,21-22,35-36,52H,9,12-13,15-16,20,23-34,37H2,1-8H3/b54-50-
InChIKeyBYIAYAPTZXZNLF-VPXDHGQHSA-N
MW987.40 g/mol
LogP8.19
Rot. Bonds25
About Methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
Methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592977) has the molecular formula C50H71FN10O4S2Si and a molecular weight of 987.40 g/mol. Its IUPAC name is methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.
Molecular Properties
| Compound Name | Methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate |
|---|---|
| PubChem CID | 155592977 |
| Molecular Formula | C50H71FN10O4S2Si |
| Molecular Weight | 987.40 g/mol |
| Exact Mass | 986.49 |
| IUPAC Name | methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate |
| SMILES | COC(=O)c1nc(N(CCCCCNCCCN2CCN(C)CC2)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F |
| InChI | InChI=1S/C50H71FN10O4S2Si/c1-38-35-45(55-56-47(38)54-50-61(37-64-33-34-68(6,7)8)41-18-10-11-19-43(41)66-50)60(27-13-9-12-23-52-24-16-26-59-30-28-58(4)29-31-59)49-53-46(48(62)63-5)44(67-49)20-15-32-65-42-22-21-39(36-40(42)51)17-14-25-57(2)3/h10-11,18-19,21-22,35-36,52H,9,12-13,15-16,20,23-34,37H2,1-8H3/b54-50- |
| InChIKey | BYIAYAPTZXZNLF-VPXDHGQHSA-N |
| XLogP | 8.19 |
| TPSA | 125.71 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 68 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 987.40 |
| LogP ≤ 5 | 8.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of Methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 155592977) is methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for Methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for Methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N(CCCCCNCCCN2CCN(C)CC2)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F.
What is the InChIKey of Methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is BYIAYAPTZXZNLF-VPXDHGQHSA-N. The full InChI is InChI=1S/C50H71FN10O4S2Si/c1-38-35-45(55-56-47(38)54-50-61(37-64-33-34-68(6,7)8)41-18-10-11-19-43(41)66-50)60(27-13-9-12-23-52-24-16-26-59-30-28-58(4)29-31-59)49-53-46(48(62)63-5)44(67-49)20-15-32-65-42-22-21-39(36-40(42)51)17-14-25-57(2)3/h10-11,18-19,21-22,35-36,52H,9,12-13,15-16,20,23-34,37H2,1-8H3/b54-50-.
What are the key properties of Methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
Methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 987.40 g/mol, XLogP of 8.19, 25 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[5-[3-(4-methylpiperazin-1-yl)propylamino]pentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155592977 — identifiers, structure, computed properties (public domain)
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