3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide

C25H24FN5O5S — CID 59492185

About 3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide

3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide (PubChem CID 59492185) has the molecular formula C25H24FN5O5S and a molecular weight of 525.56 g/mol. Its IUPAC name is 3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide
• PubChem CID: 59492185
• Molecular Formula: C25H24FN5O5S
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.15
• IUPAC Name: 3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide
• SMILES: Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(S(N)(=O)=O)c4)c3c(C)c(=O)n2C)c(F)c1
• InChI: InChI=1S/C25H24FN5O5S/c1-13-7-10-19(18(26)11-13)28-22-20-21(14(2)23(32)29(22)3)30(25(34)31(24(20)33)15-8-9-15)16-5-4-6-17(12-16)37(27,35)36/h4-7,10-12,15,28H,8-9H2,1-3H3,(H2,27,35,36)
• InChIKey: UTVYGOZVQXJDHF-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 138.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide?

The IUPAC name of 3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide (CID 59492185) is 3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide.

What is the SMILES notation for 3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide?

The canonical SMILES for 3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide is Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(S(N)(=O)=O)c4)c3c(C)c(=O)n2C)c(F)c1.

What is the InChIKey of 3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide?

The InChIKey is UTVYGOZVQXJDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O5S/c1-13-7-10-19(18(26)11-13)28-22-20-21(14(2)23(32)29(22)3)30(25(34)31(24(20)33)15-8-9-15)16-5-4-6-17(12-16)37(27,35)36/h4-7,10-12,15,28H,8-9H2,1-3H3,(H2,27,35,36).

What are the key properties of 3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide?

3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide has a molecular weight of 525.56 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 59492185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).