N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide

C26H22FN5O5S — CID 54746068

About N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide

N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 54746068) has the molecular formula C26H22FN5O5S and a molecular weight of 535.56 g/mol. Its IUPAC name is N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide
• PubChem CID: 54746068
• Molecular Formula: C26H22FN5O5S
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.13
• IUPAC Name: N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide
• SMILES: Cc1nc(C)c2c(O)cc(=O)n(Cc3ccc(-c4ccccc4S(=O)(=O)Nc4noc(C)c4F)cc3)c2n1
• InChI: InChI=1S/C26H22FN5O5S/c1-14-23-20(33)12-22(34)32(26(23)29-16(3)28-14)13-17-8-10-18(11-9-17)19-6-4-5-7-21(19)38(35,36)31-25-24(27)15(2)37-30-25/h4-12,33H,13H2,1-3H3,(H,30,31)
• InChIKey: XVJUNLIBBQEROV-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 140.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide?

The IUPAC name of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide (CID 54746068) is N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide?

The canonical SMILES for N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide is Cc1nc(C)c2c(O)cc(=O)n(Cc3ccc(-c4ccccc4S(=O)(=O)Nc4noc(C)c4F)cc3)c2n1.

What is the InChIKey of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide?

The InChIKey is XVJUNLIBBQEROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O5S/c1-14-23-20(33)12-22(34)32(26(23)29-16(3)28-14)13-17-8-10-18(11-9-17)19-6-4-5-7-21(19)38(35,36)31-25-24(27)15(2)37-30-25/h4-12,33H,13H2,1-3H3,(H,30,31).

What are the key properties of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide?

N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 535.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-hydroxy-2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54746068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).