About 2-[1H-indazol-5-yl-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]-N-(2-methoxyethyl)acetamide
2-[1H-indazol-5-yl-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]-N-(2-methoxyethyl)acetamide (PubChem CID 59361931) has the molecular formula C31H33N7O5
and a molecular weight of 583.65 g/mol. Its IUPAC name is 2-[1H-indazol-5-yl-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]-N-(2-methoxyethyl)acetamide.
Molecular Properties
| Compound Name | 2-[1H-indazol-5-yl-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]-N-(2-methoxyethyl)acetamide |
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| PubChem CID | 59361931 |
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| Molecular Formula | C31H33N7O5 |
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| Molecular Weight | 583.65 g/mol |
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| Exact Mass | 583.25 |
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| IUPAC Name | 2-[1H-indazol-5-yl-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]-N-(2-methoxyethyl)acetamide |
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| SMILES | COCCNC(=O)COc1ccccc1-c1nc(N(CC(=O)NCCOC)c2ccc3[nH]ncc3c2)c2ccccc2n1 |
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| InChI | InChI=1S/C31H33N7O5/c1-41-15-13-32-28(39)19-38(22-11-12-25-21(17-22)18-34-37-25)31-23-7-3-5-9-26(23)35-30(36-31)24-8-4-6-10-27(24)43-20-29(40)33-14-16-42-2/h3-12,17-18H,13-16,19-20H2,1-2H3,(H,32,39)(H,33,40)(H,34,37) |
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| InChIKey | HFYNTGDNMYBVQD-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 143.59 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 583.65 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1H-indazol-5-yl-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[1H-indazol-5-yl-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]-N-(2-methoxyethyl)acetamide (CID 59361931) is 2-[1H-indazol-5-yl-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[1H-indazol-5-yl-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[1H-indazol-5-yl-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]-N-(2-methoxyethyl)acetamide is COCCNC(=O)COc1ccccc1-c1nc(N(CC(=O)NCCOC)c2ccc3[nH]ncc3c2)c2ccccc2n1.
What is the InChIKey of 2-[1H-indazol-5-yl-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]-N-(2-methoxyethyl)acetamide?
The InChIKey is HFYNTGDNMYBVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O5/c1-41-15-13-32-28(39)19-38(22-11-12-25-21(17-22)18-34-37-25)31-23-7-3-5-9-26(23)35-30(36-31)24-8-4-6-10-27(24)43-20-29(40)33-14-16-42-2/h3-12,17-18H,13-16,19-20H2,1-2H3,(H,32,39)(H,33,40)(H,34,37).
What are the key properties of 2-[1H-indazol-5-yl-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]-N-(2-methoxyethyl)acetamide?
2-[1H-indazol-5-yl-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 583.65 g/mol, XLogP of 3.22, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-indazol-5-yl-[2-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 59361931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).