About N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide
N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide (PubChem CID 91549963) has the molecular formula C31H34N6O4
and a molecular weight of 554.65 g/mol. Its IUPAC name is N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide.
Molecular Properties
| Compound Name | N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide |
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| PubChem CID | 91549963 |
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| Molecular Formula | C31H34N6O4 |
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| Molecular Weight | 554.65 g/mol |
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| Exact Mass | 554.26 |
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| IUPAC Name | N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide |
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| SMILES | COc1c(N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(N(c2ccncn2)N2CCOCC2)c2ccccc12 |
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| InChI | InChI=1S/C31H34N6O4/c1-31(2,3)20-17-24(32)29(40-4)25(18-20)35-30(39)28(38)23-9-10-26(22-8-6-5-7-21(22)23)37(27-11-12-33-19-34-27)36-13-15-41-16-14-36/h5-12,17-19H,13-16,32H2,1-4H3,(H,35,39) |
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| InChIKey | DLYRZAWREGLUAF-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 122.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.65 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide?
The IUPAC name of N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide (CID 91549963) is N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide is COc1c(N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(N(c2ccncn2)N2CCOCC2)c2ccccc12.
What is the InChIKey of N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide?
The InChIKey is DLYRZAWREGLUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-31(2,3)20-17-24(32)29(40-4)25(18-20)35-30(39)28(38)23-9-10-26(22-8-6-5-7-21(22)23)37(27-11-12-33-19-34-27)36-13-15-41-16-14-36/h5-12,17-19H,13-16,32H2,1-4H3,(H,35,39).
What are the key properties of N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide?
N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 554.65 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-5-tert-butyl-2-methoxyphenyl)-2-[4-[morpholin-4-yl(pyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 91549963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).