About 5-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-7-methylsulfonylquinazolin-4-amine
5-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-7-methylsulfonylquinazolin-4-amine (PubChem CID 155781584) has the molecular formula C28H33F2N5O2S
and a molecular weight of 541.67 g/mol. Its IUPAC name is 5-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-7-methylsulfonylquinazolin-4-amine.
Molecular Properties
| Compound Name | 5-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-7-methylsulfonylquinazolin-4-amine |
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| PubChem CID | 155781584 |
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| Molecular Formula | C28H33F2N5O2S |
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| Molecular Weight | 541.67 g/mol |
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| Exact Mass | 541.23 |
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| IUPAC Name | 5-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-7-methylsulfonylquinazolin-4-amine |
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| SMILES | Cc1cc(Nc2ncnc3cc(S(C)(=O)=O)cc(N4CCC5(CC4)CC5)c23)cc(N2CCC(F)(F)CC2)c1 |
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| InChI | InChI=1S/C28H33F2N5O2S/c1-19-13-20(15-21(14-19)34-11-7-28(29,30)8-12-34)33-26-25-23(31-18-32-26)16-22(38(2,36)37)17-24(25)35-9-5-27(3-4-27)6-10-35/h13-18H,3-12H2,1-2H3,(H,31,32,33) |
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| InChIKey | NVVRGPWJBXWVNN-UHFFFAOYSA-N |
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| XLogP | 5.70 |
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| TPSA | 78.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.67 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-7-methylsulfonylquinazolin-4-amine?
The IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-7-methylsulfonylquinazolin-4-amine (CID 155781584) is 5-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-7-methylsulfonylquinazolin-4-amine.
What is the SMILES notation for 5-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-7-methylsulfonylquinazolin-4-amine?
The canonical SMILES for 5-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-7-methylsulfonylquinazolin-4-amine is Cc1cc(Nc2ncnc3cc(S(C)(=O)=O)cc(N4CCC5(CC4)CC5)c23)cc(N2CCC(F)(F)CC2)c1.
What is the InChIKey of 5-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-7-methylsulfonylquinazolin-4-amine?
The InChIKey is NVVRGPWJBXWVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O2S/c1-19-13-20(15-21(14-19)34-11-7-28(29,30)8-12-34)33-26-25-23(31-18-32-26)16-22(38(2,36)37)17-24(25)35-9-5-27(3-4-27)6-10-35/h13-18H,3-12H2,1-2H3,(H,31,32,33).
What are the key properties of 5-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-7-methylsulfonylquinazolin-4-amine?
5-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-7-methylsulfonylquinazolin-4-amine has a molecular weight of 541.67 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-7-methylsulfonylquinazolin-4-amine is sourced from PubChem (CID 155781584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).