N-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide

C20H19FN6O4S — CID 46852571

IUPACN-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)oc(=O)n4C)n2)cc1)S(C)(=O)=O
InChIInChI=1S/C20H19FN6O4S/c1-26-16-9-6-13(10-17(16)31-20(26)28)23-18-15(21)11-22-19(25-18)24-12-4-7-14(8-5-12)27(2)32(3,29)30/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyNLDLUDVQQNICGD-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.94
Rot. Bonds6

About N-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 46852571) has the molecular formula C20H19FN6O4S and a molecular weight of 458.48 g/mol. Its IUPAC name is N-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide
PubChem CID46852571
Molecular FormulaC20H19FN6O4S
Molecular Weight458.48 g/mol
Exact Mass458.12
IUPAC NameN-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)oc(=O)n4C)n2)cc1)S(C)(=O)=O
InChIInChI=1S/C20H19FN6O4S/c1-26-16-9-6-13(10-17(16)31-20(26)28)23-18-15(21)11-22-19(25-18)24-12-4-7-14(8-5-12)27(2)32(3,29)30/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyNLDLUDVQQNICGD-UHFFFAOYSA-N
XLogP2.94
TPSA122.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 46852571) is N-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide is CN(c1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)oc(=O)n4C)n2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide?
The InChIKey is NLDLUDVQQNICGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O4S/c1-26-16-9-6-13(10-17(16)31-20(26)28)23-18-15(21)11-22-19(25-18)24-12-4-7-14(8-5-12)27(2)32(3,29)30/h4-11H,1-3H3,(H2,22,23,24,25).
What are the key properties of N-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide?
N-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 458.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46852571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).