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

C31H30N8O3S2 — CID 25043685

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

2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 25043685) has the molecular formula C31H30N8O3S2 and a molecular weight of 626.77 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• PubChem CID: 25043685
• Molecular Formula: C31H30N8O3S2
• Molecular Weight: 626.77 g/mol
• Exact Mass: 626.19
• IUPAC Name: 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3nc(N)c(C#N)c(-c4ccc(C(C)C)cc4)c3C#N)cc2)n1
• InChI: InChI=1S/C31H30N8O3S2/c1-17(2)21-6-8-22(9-7-21)27-25(15-32)28(34)38-30(26(27)16-33)43-20(5)29(40)37-23-10-12-24(13-11-23)44(41,42)39-31-35-18(3)14-19(4)36-31/h6-14,17,20H,1-5H3,(H2,34,38)(H,37,40)(H,35,36,39)
• InChIKey: IXROWEOTUBIAGS-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 187.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	5.52
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-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?

The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (CID 25043685) is 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

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

The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3nc(N)c(C#N)c(-c4ccc(C(C)C)cc4)c3C#N)cc2)n1.

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

The InChIKey is IXROWEOTUBIAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O3S2/c1-17(2)21-6-8-22(9-7-21)27-25(15-32)28(34)38-30(26(27)16-33)43-20(5)29(40)37-23-10-12-24(13-11-23)44(41,42)39-31-35-18(3)14-19(4)36-31/h6-14,17,20H,1-5H3,(H2,34,38)(H,37,40)(H,35,36,39).

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

2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 626.77 g/mol, XLogP of 5.52, 9 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-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 25043685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).