4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C28H26N8O3S — CID 89206649

About 4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 89206649) has the molecular formula C28H26N8O3S and a molecular weight of 554.64 g/mol. Its IUPAC name is 4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 89206649
• Molecular Formula: C28H26N8O3S
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.18
• IUPAC Name: 4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: [H]/N=C/c1ccc(Nc2nc(Nc3ccc(C(N)=O)cc3)nc3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1NC
• InChI: InChI=1S/C28H26N8O3S/c1-17-3-11-22(12-4-17)40(38,39)36-14-13-23-26(32-21-10-7-19(16-29)24(15-21)31-2)34-28(35-27(23)36)33-20-8-5-18(6-9-20)25(30)37/h3-16,29,31H,1-2H3,(H2,30,37)(H2,32,33,34,35)/b29-16+
• InChIKey: GIANAEUJKQXWBM-MUFRIFMGSA-N
• XLogP: 4.60
• TPSA: 167.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 89206649) is 4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is [H]/N=C/c1ccc(Nc2nc(Nc3ccc(C(N)=O)cc3)nc3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1NC.

What is the InChIKey of 4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is GIANAEUJKQXWBM-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H26N8O3S/c1-17-3-11-22(12-4-17)40(38,39)36-14-13-23-26(32-21-10-7-19(16-29)24(15-21)31-2)34-28(35-27(23)36)33-20-8-5-18(6-9-20)25(30)37/h3-16,29,31H,1-2H3,(H2,30,37)(H2,32,33,34,35)/b29-16+.

What are the key properties of 4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 554.64 g/mol, XLogP of 4.60, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 89206649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).