About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine (PubChem CID 56640518) has the molecular formula C29H26ClFN4O4S
and a molecular weight of 581.07 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine.
Molecular Properties
| Compound Name | N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine |
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| PubChem CID | 56640518 |
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| Molecular Formula | C29H26ClFN4O4S |
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| Molecular Weight | 581.07 g/mol |
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| Exact Mass | 580.13 |
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| IUPAC Name | N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine |
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| SMILES | CNC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 |
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| InChI | InChI=1S/C29H26ClFN4O4S/c1-32-25(16-40(2,36)37)28-11-10-26(39-28)19-6-8-24-22(13-19)29(34-17-33-24)35-21-7-9-27(23(30)14-21)38-15-18-4-3-5-20(31)12-18/h3-14,17,25,32H,15-16H2,1-2H3,(H,33,34,35) |
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| InChIKey | UIKHYQLSZPHCKO-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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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 | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.07 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine (CID 56640518) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine is CNC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine?
The InChIKey is UIKHYQLSZPHCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O4S/c1-32-25(16-40(2,36)37)28-11-10-26(39-28)19-6-8-24-22(13-19)29(34-17-33-24)35-21-7-9-27(23(30)14-21)38-15-18-4-3-5-20(31)12-18/h3-14,17,25,32H,15-16H2,1-2H3,(H,33,34,35).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 581.07 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 56640518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).