4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

C26H24N8OS2 — CID 67041117

About 4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67041117) has the molecular formula C26H24N8OS2 and a molecular weight of 528.67 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• PubChem CID: 67041117
• Molecular Formula: C26H24N8OS2
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.15
• IUPAC Name: 4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• SMILES: Cc1nnc(NC(=O)c2ccc(Sc3ccc(N)cc3)c(Nc3ncnc4nc(C(C)C)ccc34)c2)s1
• InChI: InChI=1S/C26H24N8OS2/c1-14(2)20-10-9-19-23(30-20)28-13-29-24(19)31-21-12-16(25(35)32-26-34-33-15(3)36-26)4-11-22(21)37-18-7-5-17(27)6-8-18/h4-14H,27H2,1-3H3,(H,32,34,35)(H,28,29,30,31)
• InChIKey: RCXVYRWPIXTRHZ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 131.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67041117) is 4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is Cc1nnc(NC(=O)c2ccc(Sc3ccc(N)cc3)c(Nc3ncnc4nc(C(C)C)ccc34)c2)s1.

What is the InChIKey of 4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The InChIKey is RCXVYRWPIXTRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8OS2/c1-14(2)20-10-9-19-23(30-20)28-13-29-24(19)31-21-12-16(25(35)32-26-34-33-15(3)36-26)4-11-22(21)37-18-7-5-17(27)6-8-18/h4-14H,27H2,1-3H3,(H,32,34,35)(H,28,29,30,31).

What are the key properties of 4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 528.67 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67041117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).