About N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide
N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 44570973) has the molecular formula C30H32N6O3
and a molecular weight of 524.63 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide.
Molecular Properties
| Compound Name | N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide |
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| PubChem CID | 44570973 |
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| Molecular Formula | C30H32N6O3 |
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| Molecular Weight | 524.63 g/mol |
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| Exact Mass | 524.25 |
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| IUPAC Name | N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide |
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| SMILES | Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccc(OCCN4CCOCC4)c3)n2)cc1 |
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| InChI | InChI=1S/C30H32N6O3/c31-26-6-1-2-7-28(26)34-29(37)23-10-8-22(9-11-23)21-33-30-32-13-12-27(35-30)24-4-3-5-25(20-24)39-19-16-36-14-17-38-18-15-36/h1-13,20H,14-19,21,31H2,(H,34,37)(H,32,33,35) |
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| InChIKey | NDDLPGHISFUURP-UHFFFAOYSA-N |
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| XLogP | 4.30 |
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| TPSA | 114.63 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 524.63 |
| LogP ≤ 5 | 4.30 |
| 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-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide (CID 44570973) is N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccc(OCCN4CCOCC4)c3)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is NDDLPGHISFUURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c31-26-6-1-2-7-28(26)34-29(37)23-10-8-22(9-11-23)21-33-30-32-13-12-27(35-30)24-4-3-5-25(20-24)39-19-16-36-14-17-38-18-15-36/h1-13,20H,14-19,21,31H2,(H,34,37)(H,32,33,35).
What are the key properties of N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 524.63 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 44570973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).