About 2,4-difluoro-N-[5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
2,4-difluoro-N-[5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (PubChem CID 162663726) has the molecular formula C25H21F2N7O4S
and a molecular weight of 553.55 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 2,4-difluoro-N-[5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide |
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| PubChem CID | 162663726 |
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| Molecular Formula | C25H21F2N7O4S |
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| Molecular Weight | 553.55 g/mol |
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| Exact Mass | 553.13 |
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| IUPAC Name | 2,4-difluoro-N-[5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide |
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| SMILES | COc1ncc(-c2ccc3ncnc(Nc4cnn(CCO)c4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F |
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| InChI | InChI=1S/C25H21F2N7O4S/c1-38-25-22(33-39(36,37)23-5-3-17(26)10-20(23)27)9-16(11-28-25)15-2-4-21-19(8-15)24(30-14-29-21)32-18-12-31-34(13-18)6-7-35/h2-5,8-14,33,35H,6-7H2,1H3,(H,29,30,32) |
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| InChIKey | DUUVJFLCJKWQTO-UHFFFAOYSA-N |
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| XLogP | 3.71 |
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| TPSA | 144.15 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.55 |
| LogP ≤ 5 | 3.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 2,4-difluoro-N-[5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (CID 162663726) is 2,4-difluoro-N-[5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3ncnc(Nc4cnn(CCO)c4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The InChIKey is DUUVJFLCJKWQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O4S/c1-38-25-22(33-39(36,37)23-5-3-17(26)10-20(23)27)9-16(11-28-25)15-2-4-21-19(8-15)24(30-14-29-21)32-18-12-31-34(13-18)6-7-35/h2-5,8-14,33,35H,6-7H2,1H3,(H,29,30,32).
What are the key properties of 2,4-difluoro-N-[5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide has a molecular weight of 553.55 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 162663726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).