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

C29H28FN5O4S — CID 44556091

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

2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-propylphenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 44556091) has the molecular formula C29H28FN5O4S and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-propylphenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-propylphenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 44556091
• Molecular Formula: C29H28FN5O4S
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.18
• IUPAC Name: 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-propylphenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: CCCc1cc(Cn2c(=O)ccc3c(C)nc(C)nc32)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F
• InChI: InChI=1S/C29H28FN5O4S/c1-5-8-21-15-20(16-35-26(36)14-13-22-17(2)31-19(4)32-29(22)35)11-12-23(21)24-9-6-7-10-25(24)40(37,38)34-28-27(30)18(3)39-33-28/h6-7,9-15H,5,8,16H2,1-4H3,(H,33,34)
• InChIKey: FLMDEINSEICAGX-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 119.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-propylphenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 44556091) is 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-propylphenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

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

The canonical SMILES for 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-propylphenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCc1cc(Cn2c(=O)ccc3c(C)nc(C)nc32)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1F.

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

The InChIKey is FLMDEINSEICAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4S/c1-5-8-21-15-20(16-35-26(36)14-13-22-17(2)31-19(4)32-29(22)35)11-12-23(21)24-9-6-7-10-25(24)40(37,38)34-28-27(30)18(3)39-33-28/h6-7,9-15H,5,8,16H2,1-4H3,(H,33,34).

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

2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-propylphenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 561.64 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2,4-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]-2-propylphenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 44556091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).