5-[[4-[[2,2-difluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C26H23F2N7O4S — CID 67047151

About 5-[[4-[[2,2-difluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-[[2,2-difluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 67047151) has the molecular formula C26H23F2N7O4S and a molecular weight of 567.58 g/mol. Its IUPAC name is 5-[[4-[[2,2-difluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-[[4-[[2,2-difluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
• PubChem CID: 67047151
• Molecular Formula: C26H23F2N7O4S
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.15
• IUPAC Name: 5-[[4-[[2,2-difluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
• SMILES: Cc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)N(Cc3ccccn3)C(=O)C(F)(F)O4)n2)cc1S(N)(=O)=O
• InChI: InChI=1S/C26H23F2N7O4S/c1-15-6-7-18(12-22(15)40(29,37)38)33-25-31-13-16(2)23(34-25)32-17-8-9-21-20(11-17)35(24(36)26(27,28)39-21)14-19-5-3-4-10-30-19/h3-13H,14H2,1-2H3,(H2,29,37,38)(H2,31,32,33,34)
• InChIKey: ZLTPBRJGWNHKPZ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 152.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2,2-difluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?

The IUPAC name of 5-[[4-[[2,2-difluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 67047151) is 5-[[4-[[2,2-difluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

What is the SMILES notation for 5-[[4-[[2,2-difluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?

The canonical SMILES for 5-[[4-[[2,2-difluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)N(Cc3ccccn3)C(=O)C(F)(F)O4)n2)cc1S(N)(=O)=O.

What is the InChIKey of 5-[[4-[[2,2-difluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?

The InChIKey is ZLTPBRJGWNHKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O4S/c1-15-6-7-18(12-22(15)40(29,37)38)33-25-31-13-16(2)23(34-25)32-17-8-9-21-20(11-17)35(24(36)26(27,28)39-21)14-19-5-3-4-10-30-19/h3-13H,14H2,1-2H3,(H2,29,37,38)(H2,31,32,33,34).

What are the key properties of 5-[[4-[[2,2-difluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?

5-[[4-[[2,2-difluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 567.58 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2,2-difluoro-3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]-5-methylpyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 67047151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).