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

C25H22FN7O4S — CID 68928931

IUPAC5-[[5-fluoro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)N(Cc3ccccn3)C(=O)CO4)n2)cc1S(N)(=O)=O
InChIInChI=1S/C25H22FN7O4S/c1-15-5-6-17(11-22(15)38(27,35)36)31-25-29-12-19(26)24(32-25)30-16-7-8-21-20(10-16)33(23(34)14-37-21)13-18-4-2-3-9-28-18/h2-12H,13-14H2,1H3,(H2,27,35,36)(H2,29,30,31,32)
InChIKeyUTUUAIPSQMYOEQ-UHFFFAOYSA-N
MW535.56 g/mol
LogP3.38
Rot. Bonds7

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

5-[[5-fluoro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 68928931) has the molecular formula C25H22FN7O4S and a molecular weight of 535.56 g/mol. Its IUPAC name is 5-[[5-fluoro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[5-fluoro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID68928931
Molecular FormulaC25H22FN7O4S
Molecular Weight535.56 g/mol
Exact Mass535.14
IUPAC Name5-[[5-fluoro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)N(Cc3ccccn3)C(=O)CO4)n2)cc1S(N)(=O)=O
InChIInChI=1S/C25H22FN7O4S/c1-15-5-6-17(11-22(15)38(27,35)36)31-25-29-12-19(26)24(32-25)30-16-7-8-21-20(10-16)33(23(34)14-37-21)13-18-4-2-3-9-28-18/h2-12H,13-14H2,1H3,(H2,27,35,36)(H2,29,30,31,32)
InChIKeyUTUUAIPSQMYOEQ-UHFFFAOYSA-N
XLogP3.38
TPSA152.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[5-fluoro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 68928931) is 5-[[5-fluoro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[5-fluoro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[5-fluoro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)N(Cc3ccccn3)C(=O)CO4)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[5-fluoro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is UTUUAIPSQMYOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O4S/c1-15-5-6-17(11-22(15)38(27,35)36)31-25-29-12-19(26)24(32-25)30-16-7-8-21-20(10-16)33(23(34)14-37-21)13-18-4-2-3-9-28-18/h2-12H,13-14H2,1H3,(H2,27,35,36)(H2,29,30,31,32).
What are the key properties of 5-[[5-fluoro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[5-fluoro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 535.56 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 68928931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).