3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide

C27H27N5OS — CID 23833072

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

3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide (PubChem CID 23833072) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
• PubChem CID: 23833072
• Molecular Formula: C27H27N5OS
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.19
• IUPAC Name: 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
• SMILES: Cc1cccc(C)c1NC(=O)CCSc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N
• InChI: InChI=1S/C27H27N5OS/c1-16(2)19-8-10-20(11-9-19)24-21(14-28)26(30)32-27(22(24)15-29)34-13-12-23(33)31-25-17(3)6-5-7-18(25)4/h5-11,16H,12-13H2,1-4H3,(H2,30,32)(H,31,33)
• InChIKey: POEHCZADIBQNPG-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 115.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide (CID 23833072) is 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide.

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

The canonical SMILES for 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide is Cc1cccc(C)c1NC(=O)CCSc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N.

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

The InChIKey is POEHCZADIBQNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-16(2)19-8-10-20(11-9-19)24-21(14-28)26(30)32-27(22(24)15-29)34-13-12-23(33)31-25-17(3)6-5-7-18(25)4/h5-11,16H,12-13H2,1-4H3,(H2,30,32)(H,31,33).

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

3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide has a molecular weight of 469.61 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 23833072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).