4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

C31H29BrN6OS — CID 67040863

About 4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040863) has the molecular formula C31H29BrN6OS and a molecular weight of 613.59 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• PubChem CID: 67040863
• Molecular Formula: C31H29BrN6OS
• Molecular Weight: 613.59 g/mol
• Exact Mass: 612.13
• IUPAC Name: 4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• SMILES: Cc1cc(Br)cc(C)c1NC(=O)c1ccc(Sc2ccc(N)cc2)c(Nc2ncnc3nc(C(C)C)ccc23)c1
• InChI: InChI=1S/C31H29BrN6OS/c1-17(2)25-11-10-24-29(36-25)34-16-35-30(24)37-26-15-20(5-12-27(26)40-23-8-6-22(33)7-9-23)31(39)38-28-18(3)13-21(32)14-19(28)4/h5-17H,33H2,1-4H3,(H,38,39)(H,34,35,36,37)
• InChIKey: WNMLUUODOYSAOY-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 105.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040863) is 4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is Cc1cc(Br)cc(C)c1NC(=O)c1ccc(Sc2ccc(N)cc2)c(Nc2ncnc3nc(C(C)C)ccc23)c1.

What is the InChIKey of 4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The InChIKey is WNMLUUODOYSAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN6OS/c1-17(2)25-11-10-24-29(36-25)34-16-35-30(24)37-26-15-20(5-12-27(26)40-23-8-6-22(33)7-9-23)31(39)38-28-18(3)13-21(32)14-19(28)4/h5-17H,33H2,1-4H3,(H,38,39)(H,34,35,36,37).

What are the key properties of 4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 613.59 g/mol, XLogP of 8.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).