2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide

C28H24N8O3S2 — CID 25045391

About 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide

2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 25045391) has the molecular formula C28H24N8O3S2 and a molecular weight of 584.69 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• PubChem CID: 25045391
• Molecular Formula: C28H24N8O3S2
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.14
• IUPAC Name: 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• SMILES: Cc1ccc(-c2c(C#N)c(N)nc(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)c2C#N)cc1
• InChI: InChI=1S/C28H24N8O3S2/c1-16-4-6-19(7-5-16)24-22(14-29)25(31)35-27(23(24)15-30)40-18(3)26(37)34-20-8-10-21(11-9-20)41(38,39)36-28-32-13-12-17(2)33-28/h4-13,18H,1-3H3,(H2,31,35)(H,34,37)(H,32,33,36)
• InChIKey: SSFIDSFTBSWNFY-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 187.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?

The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (CID 25045391) is 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?

The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is Cc1ccc(-c2c(C#N)c(N)nc(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)c2C#N)cc1.

What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?

The InChIKey is SSFIDSFTBSWNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O3S2/c1-16-4-6-19(7-5-16)24-22(14-29)25(31)35-27(23(24)15-30)40-18(3)26(37)34-20-8-10-21(11-9-20)41(38,39)36-28-32-13-12-17(2)33-28/h4-13,18H,1-3H3,(H2,31,35)(H,34,37)(H,32,33,36).

What are the key properties of 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?

2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 584.69 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 25045391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).