About 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride (PubChem CID 57398151) has the molecular formula C29H29ClN4O4S
and a molecular weight of 565.10 g/mol. Its IUPAC name is 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride.
Molecular Properties
| Compound Name | 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride |
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| PubChem CID | 57398151 |
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| Molecular Formula | C29H29ClN4O4S |
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| Molecular Weight | 565.10 g/mol |
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| Exact Mass | 564.16 |
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| IUPAC Name | 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride |
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| SMILES | CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)o1.Cl |
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| InChI | InChI=1S/C29H28N4O4S.ClH/c1-38(34,35)16-15-30-18-25-12-14-28(37-25)22-7-13-27-26(17-22)29(32-20-31-27)33-23-8-10-24(11-9-23)36-19-21-5-3-2-4-6-21;/h2-14,17,20,30H,15-16,18-19H2,1H3,(H,31,32,33);1H |
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| InChIKey | URAIHJKKRZAQEB-UHFFFAOYSA-N |
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| XLogP | 5.77 |
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| TPSA | 106.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.10 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride?
The IUPAC name of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride (CID 57398151) is 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride.
What is the SMILES notation for 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride?
The canonical SMILES for 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride is CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)o1.Cl.
What is the InChIKey of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride?
The InChIKey is URAIHJKKRZAQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S.ClH/c1-38(34,35)16-15-30-18-25-12-14-28(37-25)22-7-13-27-26(17-22)29(32-20-31-27)33-23-8-10-24(11-9-23)36-19-21-5-3-2-4-6-21;/h2-14,17,20,30H,15-16,18-19H2,1H3,(H,31,32,33);1H.
What are the key properties of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride?
6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride has a molecular weight of 565.10 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 57398151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).