About N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]butane-1-sulfonamide;ethoxyethane
N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]butane-1-sulfonamide;ethoxyethane (PubChem CID 159992667) has the molecular formula C27H34FN7O4S
and a molecular weight of 571.68 g/mol. Its IUPAC name is N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]butane-1-sulfonamide;ethoxyethane.
Molecular Properties
| Compound Name | N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]butane-1-sulfonamide;ethoxyethane |
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| PubChem CID | 159992667 |
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| Molecular Formula | C27H34FN7O4S |
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| Molecular Weight | 571.68 g/mol |
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| Exact Mass | 571.24 |
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| IUPAC Name | N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]butane-1-sulfonamide;ethoxyethane |
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| SMILES | CCCCS(=O)(=O)Nc1cccc(-c2cc(OC)c3nc(-c4cnc(N)nc4)nc(N)c3c2)c1F.CCOCC |
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| InChI | InChI=1S/C23H24FN7O3S.C4H10O/c1-3-4-8-35(32,33)31-17-7-5-6-15(19(17)24)13-9-16-20(18(10-13)34-2)29-22(30-21(16)25)14-11-27-23(26)28-12-14;1-3-5-4-2/h5-7,9-12,31H,3-4,8H2,1-2H3,(H2,25,29,30)(H2,26,27,28);3-4H2,1-2H3 |
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| InChIKey | OHDLCIXZPOXSJB-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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| TPSA | 168.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 571.68 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]butane-1-sulfonamide;ethoxyethane?
The IUPAC name of N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]butane-1-sulfonamide;ethoxyethane (CID 159992667) is N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]butane-1-sulfonamide;ethoxyethane.
What is the SMILES notation for N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]butane-1-sulfonamide;ethoxyethane?
The canonical SMILES for N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]butane-1-sulfonamide;ethoxyethane is CCCCS(=O)(=O)Nc1cccc(-c2cc(OC)c3nc(-c4cnc(N)nc4)nc(N)c3c2)c1F.CCOCC.
What is the InChIKey of N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]butane-1-sulfonamide;ethoxyethane?
The InChIKey is OHDLCIXZPOXSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O3S.C4H10O/c1-3-4-8-35(32,33)31-17-7-5-6-15(19(17)24)13-9-16-20(18(10-13)34-2)29-22(30-21(16)25)14-11-27-23(26)28-12-14;1-3-5-4-2/h5-7,9-12,31H,3-4,8H2,1-2H3,(H2,25,29,30)(H2,26,27,28);3-4H2,1-2H3.
What are the key properties of N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]butane-1-sulfonamide;ethoxyethane?
N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]butane-1-sulfonamide;ethoxyethane has a molecular weight of 571.68 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]butane-1-sulfonamide;ethoxyethane is sourced from PubChem (CID 159992667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).