About N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 122502442) has the molecular formula C30H40FN7O4S
and a molecular weight of 613.76 g/mol. Its IUPAC name is N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide |
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| PubChem CID | 122502442 |
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| Molecular Formula | C30H40FN7O4S |
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| Molecular Weight | 613.76 g/mol |
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| Exact Mass | 613.28 |
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| IUPAC Name | N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide |
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| SMILES | COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCCCC5)CC4)cc(F)cc23)cc1NS(C)(=O)=O |
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| InChI | InChI=1S/C30H40FN7O4S/c1-41-29-26(35-43(2,39)40)17-21(19-32-29)27-25-18-23(31)16-22(28(25)34-30(33-27)38-12-14-42-15-13-38)20-36-10-6-24(7-11-36)37-8-4-3-5-9-37/h16-19,24,35H,3-15,20H2,1-2H3 |
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| InChIKey | GWVKNHSNLDUTTH-UHFFFAOYSA-N |
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| XLogP | 3.50 |
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| TPSA | 113.02 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 613.76 |
| LogP ≤ 5 | 3.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 122502442) is N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCCCC5)CC4)cc(F)cc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is GWVKNHSNLDUTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN7O4S/c1-41-29-26(35-43(2,39)40)17-21(19-32-29)27-25-18-23(31)16-22(28(25)34-30(33-27)38-12-14-42-15-13-38)20-36-10-6-24(7-11-36)37-8-4-3-5-9-37/h16-19,24,35H,3-15,20H2,1-2H3.
What are the key properties of N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 613.76 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-fluoro-2-morpholin-4-yl-8-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122502442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).