4-[[7-(4-formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile

C23H21N5O — CID 59705173

About 4-[[7-(4-formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile

4-[[7-(4-formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 59705173) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 4-[[7-(4-formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[7-(4-formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 59705173
• Molecular Formula: C23H21N5O
• Molecular Weight: 383.46 g/mol
• Exact Mass: 383.17
• IUPAC Name: 4-[[7-(4-formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(C=O)cc(C)c1N1CCc2c(C)nc(Nc3ccc(C#N)cc3)nc21
• InChI: InChI=1S/C23H21N5O/c1-14-10-18(13-29)11-15(2)21(14)28-9-8-20-16(3)25-23(27-22(20)28)26-19-6-4-17(12-24)5-7-19/h4-7,10-11,13H,8-9H2,1-3H3,(H,25,26,27)
• InChIKey: SLBDZCQAVPZIJB-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.46
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[7-(4-formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile (CID 59705173) is 4-[[7-(4-formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[7-(4-formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[7-(4-formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(C=O)cc(C)c1N1CCc2c(C)nc(Nc3ccc(C#N)cc3)nc21.

What is the InChIKey of 4-[[7-(4-formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is SLBDZCQAVPZIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-14-10-18(13-29)11-15(2)21(14)28-9-8-20-16(3)25-23(27-22(20)28)26-19-6-4-17(12-24)5-7-19/h4-7,10-11,13H,8-9H2,1-3H3,(H,25,26,27).

What are the key properties of 4-[[7-(4-formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?

4-[[7-(4-formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 383.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-(4-formyl-2,6-dimethylphenyl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 59705173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).