3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

C20H17FN6O3S — CID 25126010

IUPAC3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cc(=O)[nH]c2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)cc12
InChIInChI=1S/C20H17FN6O3S/c1-11-7-18(28)26-17-6-5-13(9-15(11)17)24-19-16(21)10-23-20(27-19)25-12-3-2-4-14(8-12)31(22,29)30/h2-10H,1H3,(H,26,28)(H2,22,29,30)(H2,23,24,25,27)
InChIKeyDBUHUNDTTBYQSH-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.90
Rot. Bonds5

About 3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25126010) has the molecular formula C20H17FN6O3S and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25126010
Molecular FormulaC20H17FN6O3S
Molecular Weight440.46 g/mol
Exact Mass440.11
IUPAC Name3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cc(=O)[nH]c2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)cc12
InChIInChI=1S/C20H17FN6O3S/c1-11-7-18(28)26-17-6-5-13(9-15(11)17)24-19-16(21)10-23-20(27-19)25-12-3-2-4-14(8-12)31(22,29)30/h2-10H,1H3,(H,26,28)(H2,22,29,30)(H2,23,24,25,27)
InChIKeyDBUHUNDTTBYQSH-UHFFFAOYSA-N
XLogP2.90
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 25126010) is 3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1cc(=O)[nH]c2ccc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)cc12.
What is the InChIKey of 3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is DBUHUNDTTBYQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3S/c1-11-7-18(28)26-17-6-5-13(9-15(11)17)24-19-16(21)10-23-20(27-19)25-12-3-2-4-14(8-12)31(22,29)30/h2-10H,1H3,(H,26,28)(H2,22,29,30)(H2,23,24,25,27).
What are the key properties of 3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 440.46 g/mol, XLogP of 2.90, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25126010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).