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

C29H24F3N7O — CID 146293323

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

N-[3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 146293323) has the molecular formula C29H24F3N7O and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
• PubChem CID: 146293323
• Molecular Formula: C29H24F3N7O
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.20
• IUPAC Name: N-[3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
• SMILES: CCn1cc(C#Cc2cc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21
• InChI: InChI=1S/C29H24F3N7O/c1-4-38-14-20(25-26(33)34-15-35-27(25)38)7-6-19-10-23(8-5-17(19)2)37-28(40)21-9-22(29(30,31)32)12-24(11-21)39-13-18(3)36-16-39/h5,8-16H,4H2,1-3H3,(H,37,40)(H2,33,34,35)
• InChIKey: BGQDHRQGPWNNRV-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 N-[3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 146293323) is N-[3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is CCn1cc(C#Cc2cc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21.

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

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

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

N-[3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)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 N-[3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 146293323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).