About N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide
N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide (PubChem CID 67233855) has the molecular formula C26H21FN8O4
and a molecular weight of 528.50 g/mol. Its IUPAC name is N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide.
Molecular Properties
| Compound Name | N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide |
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| PubChem CID | 67233855 |
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| Molecular Formula | C26H21FN8O4 |
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| Molecular Weight | 528.50 g/mol |
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| Exact Mass | 528.17 |
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| IUPAC Name | N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide |
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| SMILES | NC/C=N/C(=O)c1cc2cc(Nc3ncc(F)c(Nc4ccc5oc(C(=O)/N=C/CN)cc5c4)n3)ccc2o1 |
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| InChI | InChI=1S/C26H21FN8O4/c27-18-13-32-26(34-17-2-4-20-15(10-17)12-22(39-20)25(37)31-8-6-29)35-23(18)33-16-1-3-19-14(9-16)11-21(38-19)24(36)30-7-5-28/h1-4,7-13H,5-6,28-29H2,(H2,32,33,34,35)/b30-7+,31-8+ |
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| InChIKey | KTBQLDMYAUGETE-AHWXZLNFSA-N |
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| XLogP | 3.93 |
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| TPSA | 187.02 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.50 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide (CID 67233855) is N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide is NC/C=N/C(=O)c1cc2cc(Nc3ncc(F)c(Nc4ccc5oc(C(=O)/N=C/CN)cc5c4)n3)ccc2o1.
What is the InChIKey of N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide?
The InChIKey is KTBQLDMYAUGETE-AHWXZLNFSA-N. The full InChI is InChI=1S/C26H21FN8O4/c27-18-13-32-26(34-17-2-4-20-15(10-17)12-22(39-20)25(37)31-8-6-29)35-23(18)33-16-1-3-19-14(9-16)11-21(38-19)24(36)30-7-5-28/h1-4,7-13H,5-6,28-29H2,(H2,32,33,34,35)/b30-7+,31-8+.
What are the key properties of N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide?
N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide has a molecular weight of 528.50 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 67233855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).