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

C24H24N8O3S2 — CID 25038563

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

3-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 25038563) has the molecular formula C24H24N8O3S2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 3-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• PubChem CID: 25038563
• Molecular Formula: C24H24N8O3S2
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.14
• IUPAC Name: 3-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• SMILES: Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nc(N)c(C#N)c(C(C)C)c3C#N)cc2)n1
• InChI: InChI=1S/C24H24N8O3S2/c1-14(2)21-18(12-25)22(27)31-23(19(21)13-26)36-11-9-20(33)30-16-4-6-17(7-5-16)37(34,35)32-24-28-10-8-15(3)29-24/h4-8,10,14H,9,11H2,1-3H3,(H2,27,31)(H,30,33)(H,28,29,32)
• InChIKey: COALETYQJMKQPT-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 187.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (CID 25038563) is 3-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

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

The canonical SMILES for 3-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nc(N)c(C#N)c(C(C)C)c3C#N)cc2)n1.

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

The InChIKey is COALETYQJMKQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O3S2/c1-14(2)21-18(12-25)22(27)31-23(19(21)13-26)36-11-9-20(33)30-16-4-6-17(7-5-16)37(34,35)32-24-28-10-8-15(3)29-24/h4-8,10,14H,9,11H2,1-3H3,(H2,27,31)(H,30,33)(H,28,29,32).

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

3-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 536.64 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 25038563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).