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

C29H25BrN6OS — CID 67040834

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

4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040834) has the molecular formula C29H25BrN6OS and a molecular weight of 585.53 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• PubChem CID: 67040834
• Molecular Formula: C29H25BrN6OS
• Molecular Weight: 585.53 g/mol
• Exact Mass: 584.10
• IUPAC Name: 4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• SMILES: CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cc4)ccc3Sc3ccc(N)cc3)ncnc2n1
• InChI: InChI=1S/C29H25BrN6OS/c1-17(2)24-13-12-23-27(35-24)32-16-33-28(23)36-25-15-18(29(37)34-21-8-4-19(30)5-9-21)3-14-26(25)38-22-10-6-20(31)7-11-22/h3-17H,31H2,1-2H3,(H,34,37)(H,32,33,35,36)
• InChIKey: FMYRZDNVBNBTAJ-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 105.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	7.64
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-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040834) is 4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-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-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cc4)ccc3Sc3ccc(N)cc3)ncnc2n1.

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

The InChIKey is FMYRZDNVBNBTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN6OS/c1-17(2)24-13-12-23-27(35-24)32-16-33-28(23)36-25-15-18(29(37)34-21-8-4-19(30)5-9-21)3-14-26(25)38-22-10-6-20(31)7-11-22/h3-17H,31H2,1-2H3,(H,34,37)(H,32,33,35,36).

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

4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 585.53 g/mol, XLogP of 7.64, 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-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).