About 6-[5-[1-(dimethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
6-[5-[1-(dimethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine (PubChem CID 46219849) has the molecular formula C31H29FN6OS
and a molecular weight of 552.68 g/mol. Its IUPAC name is 6-[5-[1-(dimethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine.
Molecular Properties
| Compound Name | 6-[5-[1-(dimethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine |
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| PubChem CID | 46219849 |
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| Molecular Formula | C31H29FN6OS |
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| Molecular Weight | 552.68 g/mol |
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| Exact Mass | 552.21 |
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| IUPAC Name | 6-[5-[1-(dimethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine |
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| SMILES | CSCC(c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1)N(C)C |
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| InChI | InChI=1S/C31H29FN6OS/c1-37(2)28(18-40-3)30-12-11-29(39-30)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 | FRARXUUPAXGECH-UHFFFAOYSA-N |
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| XLogP | 7.14 |
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| TPSA | 72.01 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.68 |
| LogP ≤ 5 | 7.14 |
| 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-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The IUPAC name of 6-[5-[1-(dimethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine (CID 46219849) is 6-[5-[1-(dimethylamino)-2-methylsulfanylethyl]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-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The canonical SMILES for 6-[5-[1-(dimethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine is CSCC(c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1)N(C)C.
What is the InChIKey of 6-[5-[1-(dimethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The InChIKey is FRARXUUPAXGECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6OS/c1-37(2)28(18-40-3)30-12-11-29(39-30)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-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
6-[5-[1-(dimethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine has a molecular weight of 552.68 g/mol, XLogP of 7.14, 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-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine is sourced from PubChem (CID 46219849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).