About 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide
3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide (PubChem CID 175239383) has the molecular formula C29H32ClFN6O3
and a molecular weight of 567.07 g/mol. Its IUPAC name is 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide |
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| PubChem CID | 175239383 |
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| Molecular Formula | C29H32ClFN6O3 |
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| Molecular Weight | 567.07 g/mol |
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| Exact Mass | 566.22 |
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| IUPAC Name | 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide |
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| SMILES | CN1CCN(c2ccc(N)c(C(=O)Nc3cc(C(=O)Nc4ccccc4C4COCC(F)N4)ccc3Cl)c2)CC1 |
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| InChI | InChI=1S/C29H32ClFN6O3/c1-36-10-12-37(13-11-36)19-7-9-23(32)21(15-19)29(39)35-25-14-18(6-8-22(25)30)28(38)34-24-5-3-2-4-20(24)26-16-40-17-27(31)33-26/h2-9,14-15,26-27,33H,10-13,16-17,32H2,1H3,(H,34,38)(H,35,39) |
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| InChIKey | HEOBOESYWQQMIW-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 111.96 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 567.07 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide?
The IUPAC name of 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide (CID 175239383) is 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide?
The canonical SMILES for 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide is CN1CCN(c2ccc(N)c(C(=O)Nc3cc(C(=O)Nc4ccccc4C4COCC(F)N4)ccc3Cl)c2)CC1.
What is the InChIKey of 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide?
The InChIKey is HEOBOESYWQQMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O3/c1-36-10-12-37(13-11-36)19-7-9-23(32)21(15-19)29(39)35-25-14-18(6-8-22(25)30)28(38)34-24-5-3-2-4-20(24)26-16-40-17-27(31)33-26/h2-9,14-15,26-27,33H,10-13,16-17,32H2,1H3,(H,34,38)(H,35,39).
What are the key properties of 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide?
3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide has a molecular weight of 567.07 g/mol, XLogP of 4.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-[2-(5-fluoromorpholin-3-yl)phenyl]benzamide is sourced from PubChem (CID 175239383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).