5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C23H21FN6O3S — CID 122316490

IUPAC5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)Nc1ccc(Nc2cc(Nc3cc(C)ccn3)ncn2)cc1
InChIInChI=1S/C23H21FN6O3S/c1-15-9-10-25-21(11-15)29-23-13-22(26-14-27-23)28-17-4-6-18(7-5-17)30-34(31,32)20-12-16(24)3-8-19(20)33-2/h3-14,30H,1-2H3,(H2,25,26,27,28,29)
InChIKeyIAXDVQLWKSKSSC-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.62
Rot. Bonds8

About 5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 122316490) has the molecular formula C23H21FN6O3S and a molecular weight of 480.53 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID122316490
Molecular FormulaC23H21FN6O3S
Molecular Weight480.53 g/mol
Exact Mass480.14
IUPAC Name5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)Nc1ccc(Nc2cc(Nc3cc(C)ccn3)ncn2)cc1
InChIInChI=1S/C23H21FN6O3S/c1-15-9-10-25-21(11-15)29-23-13-22(26-14-27-23)28-17-4-6-18(7-5-17)30-34(31,32)20-12-16(24)3-8-19(20)33-2/h3-14,30H,1-2H3,(H2,25,26,27,28,29)
InChIKeyIAXDVQLWKSKSSC-UHFFFAOYSA-N
XLogP4.62
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide with MolForge

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Related Compounds

5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316924
2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316906
2,5-dimethoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 108781559
5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 108781556
3-fluoro-4-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316419
N-(4-chlorophenyl)-5-fluoro-2-methoxybenzenesulfonamide
CID 41446937
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122316291
5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297180
N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 122292602
N-(3,4-difluorophenyl)-5-fluoro-2-methoxybenzenesulfonamide
CID 28560651
2-methoxy-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122291987
5-chloro-2-methoxy-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122291970

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 122316490) is 5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)Nc1ccc(Nc2cc(Nc3cc(C)ccn3)ncn2)cc1.
What is the InChIKey of 5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is IAXDVQLWKSKSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3S/c1-15-9-10-25-21(11-15)29-23-13-22(26-14-27-23)28-17-4-6-18(7-5-17)30-34(31,32)20-12-16(24)3-8-19(20)33-2/h3-14,30H,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 480.53 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122316490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).