3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C29H24F3N7O — CID 146293329

About 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 146293329) has the molecular formula C29H24F3N7O and a molecular weight of 543.55 g/mol. Its IUPAC name is 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146293329
• Molecular Formula: C29H24F3N7O
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.20
• IUPAC Name: 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CCn1cc(C#Cc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21
• InChI: InChI=1S/C29H24F3N7O/c1-4-38-14-21(25-26(33)34-15-35-27(25)38)8-7-19-9-20(6-5-17(19)2)28(40)37-23-10-22(29(30,31)32)11-24(12-23)39-13-18(3)36-16-39/h5-6,9-16H,4H2,1-3H3,(H,37,40)(H2,33,34,35)
• InChIKey: JSUHFOGRCHWCMK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 103.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 146293329) is 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is CCn1cc(C#Cc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21.

What is the InChIKey of 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JSUHFOGRCHWCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O/c1-4-38-14-21(25-26(33)34-15-35-27(25)38)8-7-19-9-20(6-5-17(19)2)28(40)37-23-10-22(29(30,31)32)11-24(12-23)39-13-18(3)36-16-39/h5-6,9-16H,4H2,1-3H3,(H,37,40)(H2,33,34,35).

What are the key properties of 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 543.55 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146293329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).