About N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 135197644) has the molecular formula C25H23ClFN5O4S
and a molecular weight of 544.01 g/mol. Its IUPAC name is N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide |
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| PubChem CID | 135197644 |
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| Molecular Formula | C25H23ClFN5O4S |
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| Molecular Weight | 544.01 g/mol |
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| Exact Mass | 543.11 |
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| IUPAC Name | N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide |
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| SMILES | Cc1nc(N)nc2c(OC3CCOCC3)cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12 |
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| InChI | InChI=1S/C25H23ClFN5O4S/c1-14-20-10-15(12-22(23(20)31-25(28)30-14)36-18-6-8-35-9-7-18)16-11-21(24(26)29-13-16)32-37(33,34)19-4-2-17(27)3-5-19/h2-5,10-13,18,32H,6-9H2,1H3,(H2,28,30,31) |
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| InChIKey | UBTCFPBWLDOPTP-UHFFFAOYSA-N |
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| XLogP | 4.73 |
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| TPSA | 129.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.01 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 135197644) is N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is Cc1nc(N)nc2c(OC3CCOCC3)cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12.
What is the InChIKey of N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is UBTCFPBWLDOPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O4S/c1-14-20-10-15(12-22(23(20)31-25(28)30-14)36-18-6-8-35-9-7-18)16-11-21(24(26)29-13-16)32-37(33,34)19-4-2-17(27)3-5-19/h2-5,10-13,18,32H,6-9H2,1H3,(H2,28,30,31).
What are the key properties of N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 544.01 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 135197644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).