About N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide
N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide (PubChem CID 135197583) has the molecular formula C26H25ClFN5O5S
and a molecular weight of 574.03 g/mol. Its IUPAC name is N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide |
|---|
| PubChem CID | 135197583 |
|---|
| Molecular Formula | C26H25ClFN5O5S |
|---|
| Molecular Weight | 574.03 g/mol |
|---|
| Exact Mass | 573.12 |
|---|
| IUPAC Name | N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide |
|---|
| SMILES | COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl |
|---|
| InChI | InChI=1S/C26H25ClFN5O5S/c1-14-19-9-15(11-22(24(19)32-26(29)31-14)38-18-5-7-37-8-6-18)16-10-21(25(36-2)30-13-16)33-39(34,35)23-4-3-17(28)12-20(23)27/h3-4,9-13,18,33H,5-8H2,1-2H3,(H2,29,31,32) |
|---|
| InChIKey | RDOPNBUYMXCSHN-UHFFFAOYSA-N |
|---|
| XLogP | 4.74 |
|---|
| TPSA | 138.55 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 574.03 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide (CID 135197583) is N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide is COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide?
The InChIKey is RDOPNBUYMXCSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O5S/c1-14-19-9-15(11-22(24(19)32-26(29)31-14)38-18-5-7-37-8-6-18)16-10-21(25(36-2)30-13-16)33-39(34,35)23-4-3-17(28)12-20(23)27/h3-4,9-13,18,33H,5-8H2,1-2H3,(H2,29,31,32).
What are the key properties of N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide?
N-[5-[2-amino-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide has a molecular weight of 574.03 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-methoxy-3-pyridinyl]-2-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 135197583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).