About N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide
N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide (PubChem CID 174375396) has the molecular formula C29H35N7O3
and a molecular weight of 529.65 g/mol. Its IUPAC name is N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide |
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| PubChem CID | 174375396 |
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| Molecular Formula | C29H35N7O3 |
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| Molecular Weight | 529.65 g/mol |
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| Exact Mass | 529.28 |
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| IUPAC Name | N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide |
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| SMILES | Cc1ccc(N(C(=O)c2ccncc2)C2CNCCO2)cc1NC(=O)c1cc(N2CCN(C)CC2)ccc1N |
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| InChI | InChI=1S/C29H35N7O3/c1-20-3-4-23(36(27-19-32-11-16-39-27)29(38)21-7-9-31-10-8-21)18-26(20)33-28(37)24-17-22(5-6-25(24)30)35-14-12-34(2)13-15-35/h3-10,17-18,27,32H,11-16,19,30H2,1-2H3,(H,33,37) |
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| InChIKey | SEQDYWFCPAUAGQ-UHFFFAOYSA-N |
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| XLogP | 2.57 |
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| TPSA | 116.06 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 529.65 |
| LogP ≤ 5 | 2.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide?
The IUPAC name of N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide (CID 174375396) is N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide?
The canonical SMILES for N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide is Cc1ccc(N(C(=O)c2ccncc2)C2CNCCO2)cc1NC(=O)c1cc(N2CCN(C)CC2)ccc1N.
What is the InChIKey of N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide?
The InChIKey is SEQDYWFCPAUAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-20-3-4-23(36(27-19-32-11-16-39-27)29(38)21-7-9-31-10-8-21)18-26(20)33-28(37)24-17-22(5-6-25(24)30)35-14-12-34(2)13-15-35/h3-10,17-18,27,32H,11-16,19,30H2,1-2H3,(H,33,37).
What are the key properties of N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide?
N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-methylphenyl]-N-morpholin-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 174375396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).