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

C30H28BrN6OS+ — CID 91039957

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

4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[methyl-(7-propan-2-ylpyrido[2,3-d]pyrimidin-3-ium-4-yl)amino]benzamide (PubChem CID 91039957) has the molecular formula C30H28BrN6OS+ and a molecular weight of 600.57 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[methyl-(7-propan-2-ylpyrido[2,3-d]pyrimidin-3-ium-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[methyl-(7-propan-2-ylpyrido[2,3-d]pyrimidin-3-ium-4-yl)amino]benzamide
• PubChem CID: 91039957
• Molecular Formula: C30H28BrN6OS+
• Molecular Weight: 600.57 g/mol
• Exact Mass: 599.12
• IUPAC Name: 4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[methyl-(7-propan-2-ylpyrido[2,3-d]pyrimidin-3-ium-4-yl)amino]benzamide
• SMILES: CC(C)c1ccc2c(N(C)c3cc(C(=O)Nc4ccc(Br)cc4)ccc3Sc3ccc(N)cc3)[nH+]cnc2n1
• InChI: InChI=1S/C30H27BrN6OS/c1-18(2)25-14-13-24-28(36-25)33-17-34-29(24)37(3)26-16-19(30(38)35-22-9-5-20(31)6-10-22)4-15-27(26)39-23-11-7-21(32)8-12-23/h4-18H,32H2,1-3H3,(H,35,38)/p+1
• InChIKey: SPEGDGJPLIXVMS-UHFFFAOYSA-O
• XLogP: 7.08
• TPSA: 98.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.57
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[methyl-(7-propan-2-ylpyrido[2,3-d]pyrimidin-3-ium-4-yl)amino]benzamide?

The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[methyl-(7-propan-2-ylpyrido[2,3-d]pyrimidin-3-ium-4-yl)amino]benzamide (CID 91039957) is 4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[methyl-(7-propan-2-ylpyrido[2,3-d]pyrimidin-3-ium-4-yl)amino]benzamide.

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

The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[methyl-(7-propan-2-ylpyrido[2,3-d]pyrimidin-3-ium-4-yl)amino]benzamide is CC(C)c1ccc2c(N(C)c3cc(C(=O)Nc4ccc(Br)cc4)ccc3Sc3ccc(N)cc3)[nH+]cnc2n1.

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

The InChIKey is SPEGDGJPLIXVMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H27BrN6OS/c1-18(2)25-14-13-24-28(36-25)33-17-34-29(24)37(3)26-16-19(30(38)35-22-9-5-20(31)6-10-22)4-15-27(26)39-23-11-7-21(32)8-12-23/h4-18H,32H2,1-3H3,(H,35,38)/p+1.

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

4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[methyl-(7-propan-2-ylpyrido[2,3-d]pyrimidin-3-ium-4-yl)amino]benzamide has a molecular weight of 600.57 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[methyl-(7-propan-2-ylpyrido[2,3-d]pyrimidin-3-ium-4-yl)amino]benzamide is sourced from PubChem (CID 91039957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).