5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde

C33H33F4N7O — CID 175271426

About 5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde

5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 175271426) has the molecular formula C33H33F4N7O and a molecular weight of 619.67 g/mol. Its IUPAC name is 5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

• Compound Name: 5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde
• PubChem CID: 175271426
• Molecular Formula: C33H33F4N7O
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.27
• IUPAC Name: 5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde
• SMILES: CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3c2C(=Cc2ccccc2)C(C=O)N3)CC1
• InChI: InChI=1S/C33H33F4N7O/c1-42(2)14-15-44-18-27(23-8-9-26(34)25(17-23)33(35,36)37)41-31(44)22-10-12-43(13-11-22)32-29-24(16-21-6-4-3-5-7-21)28(19-45)40-30(29)38-20-39-32/h3-9,16-20,22,28H,10-15H2,1-2H3,(H,38,39,40)
• InChIKey: FWECQWDDRAAIMY-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The IUPAC name of 5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde (CID 175271426) is 5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

What is the SMILES notation for 5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The canonical SMILES for 5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde is CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3c2C(=Cc2ccccc2)C(C=O)N3)CC1.

What is the InChIKey of 5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The InChIKey is FWECQWDDRAAIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F4N7O/c1-42(2)14-15-44-18-27(23-8-9-26(34)25(17-23)33(35,36)37)41-31(44)22-10-12-43(13-11-22)32-29-24(16-21-6-4-3-5-7-21)28(19-45)40-30(29)38-20-39-32/h3-9,16-20,22,28H,10-15H2,1-2H3,(H,38,39,40).

What are the key properties of 5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 619.67 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzylidene-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydropyrrolo[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 175271426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).