About 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 11156969) has the molecular formula C26H26Cl2N6O3
and a molecular weight of 541.44 g/mol. Its IUPAC name is 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.
Molecular Properties
| Compound Name | 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide |
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| PubChem CID | 11156969 |
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| Molecular Formula | C26H26Cl2N6O3 |
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| Molecular Weight | 541.44 g/mol |
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| Exact Mass | 540.14 |
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| IUPAC Name | 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide |
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| SMILES | CNC(=O)c1cc(Oc2cc(Cl)c3oc(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)nc3c2)ccn1 |
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| InChI | InChI=1S/C26H26Cl2N6O3/c1-29-25(35)23-13-18(5-6-30-23)36-19-12-21(28)24-22(14-19)32-26(37-24)31-17-3-4-20(27)16(11-17)15-34-9-7-33(2)8-10-34/h3-6,11-14H,7-10,15H2,1-2H3,(H,29,35)(H,31,32) |
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| InChIKey | ABWJVVCPMHFSTN-UHFFFAOYSA-N |
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| XLogP | 5.17 |
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| TPSA | 95.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.44 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (CID 11156969) is 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cc(Cl)c3oc(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)nc3c2)ccn1.
What is the InChIKey of 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is ABWJVVCPMHFSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O3/c1-29-25(35)23-13-18(5-6-30-23)36-19-12-21(28)24-22(14-19)32-26(37-24)31-17-3-4-20(27)16(11-17)15-34-9-7-33(2)8-10-34/h3-6,11-14H,7-10,15H2,1-2H3,(H,29,35)(H,31,32).
What are the key properties of 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 541.44 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11156969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).