5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide

C23H25FN6O4S — CID 25059833

IUPAC5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide
SMILESCCCN1C(=O)COc2ccc(Nc3nc(Nc4ccc(C)c(S(=O)(=O)NC)c4)ncc3F)cc21
InChIInChI=1S/C23H25FN6O4S/c1-4-9-30-18-10-15(7-8-19(18)34-13-21(30)31)27-22-17(24)12-26-23(29-22)28-16-6-5-14(2)20(11-16)35(32,33)25-3/h5-8,10-12,25H,4,9,13H2,1-3H3,(H2,26,27,28,29)
InChIKeyAZMKLUMHJOCQNV-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.45
Rot. Bonds8

About 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide

5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide (PubChem CID 25059833) has the molecular formula C23H25FN6O4S and a molecular weight of 500.56 g/mol. Its IUPAC name is 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide
PubChem CID25059833
Molecular FormulaC23H25FN6O4S
Molecular Weight500.56 g/mol
Exact Mass500.16
IUPAC Name5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide
SMILESCCCN1C(=O)COc2ccc(Nc3nc(Nc4ccc(C)c(S(=O)(=O)NC)c4)ncc3F)cc21
InChIInChI=1S/C23H25FN6O4S/c1-4-9-30-18-10-15(7-8-19(18)34-13-21(30)31)27-22-17(24)12-26-23(29-22)28-16-6-5-14(2)20(11-16)35(32,33)25-3/h5-8,10-12,25H,4,9,13H2,1-3H3,(H2,26,27,28,29)
InChIKeyAZMKLUMHJOCQNV-UHFFFAOYSA-N
XLogP3.45
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide (CID 25059833) is 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide is CCCN1C(=O)COc2ccc(Nc3nc(Nc4ccc(C)c(S(=O)(=O)NC)c4)ncc3F)cc21.
What is the InChIKey of 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide?
The InChIKey is AZMKLUMHJOCQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4S/c1-4-9-30-18-10-15(7-8-19(18)34-13-21(30)31)27-22-17(24)12-26-23(29-22)28-16-6-5-14(2)20(11-16)35(32,33)25-3/h5-8,10-12,25H,4,9,13H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide?
5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide has a molecular weight of 500.56 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 25059833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).