About 6-[5-[1-(dimethylamino)-2-methylsulfinylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
6-[5-[1-(dimethylamino)-2-methylsulfinylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine (PubChem CID 46220390) has the molecular formula C31H29FN6O2S
and a molecular weight of 568.68 g/mol. Its IUPAC name is 6-[5-[1-(dimethylamino)-2-methylsulfinylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine.
Molecular Properties
| Compound Name | 6-[5-[1-(dimethylamino)-2-methylsulfinylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine |
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| PubChem CID | 46220390 |
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| Molecular Formula | C31H29FN6O2S |
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| Molecular Weight | 568.68 g/mol |
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| Exact Mass | 568.21 |
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| IUPAC Name | 6-[5-[1-(dimethylamino)-2-methylsulfinylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine |
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| SMILES | CN(C)C(CS(C)=O)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1 |
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| InChI | InChI=1S/C31H29FN6O2S/c1-37(2)28(18-41(3)39)30-12-11-29(40-30)21-7-9-26-25(15-21)31(34-19-33-26)36-24-8-10-27-22(14-24)16-35-38(27)17-20-5-4-6-23(32)13-20/h4-16,19,28H,17-18H2,1-3H3,(H,33,34,36) |
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| InChIKey | BCKPMJXUEQFONU-UHFFFAOYSA-N |
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| XLogP | 6.15 |
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| TPSA | 89.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.68 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-[5-[1-(dimethylamino)-2-methylsulfinylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The IUPAC name of 6-[5-[1-(dimethylamino)-2-methylsulfinylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine (CID 46220390) is 6-[5-[1-(dimethylamino)-2-methylsulfinylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine.
What is the SMILES notation for 6-[5-[1-(dimethylamino)-2-methylsulfinylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The canonical SMILES for 6-[5-[1-(dimethylamino)-2-methylsulfinylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine is CN(C)C(CS(C)=O)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1.
What is the InChIKey of 6-[5-[1-(dimethylamino)-2-methylsulfinylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The InChIKey is BCKPMJXUEQFONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O2S/c1-37(2)28(18-41(3)39)30-12-11-29(40-30)21-7-9-26-25(15-21)31(34-19-33-26)36-24-8-10-27-22(14-24)16-35-38(27)17-20-5-4-6-23(32)13-20/h4-16,19,28H,17-18H2,1-3H3,(H,33,34,36).
What are the key properties of 6-[5-[1-(dimethylamino)-2-methylsulfinylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
6-[5-[1-(dimethylamino)-2-methylsulfinylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine has a molecular weight of 568.68 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-(dimethylamino)-2-methylsulfinylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine is sourced from PubChem (CID 46220390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).