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

C29H26F3N5O — CID 146293317

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

N-[3-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-methyl-3-(trifluoromethyl)benzamide (PubChem CID 146293317) has the molecular formula C29H26F3N5O and a molecular weight of 517.56 g/mol. Its IUPAC name is N-[3-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-methyl-3-(trifluoromethyl)benzamide
• PubChem CID: 146293317
• Molecular Formula: C29H26F3N5O
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.21
• IUPAC Name: N-[3-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-methyl-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1cn(C2CCCC2)c2ncnc(N)c12
• InChI: InChI=1S/C29H26F3N5O/c1-17-8-12-22(36-28(38)20-9-7-18(2)24(14-20)29(30,31)32)13-19(17)10-11-21-15-37(23-5-3-4-6-23)27-25(21)26(33)34-16-35-27/h7-9,12-16,23H,3-6H2,1-2H3,(H,36,38)(H2,33,34,35)
• InChIKey: WMYFOUZFYXBFOE-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-methyl-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-methyl-3-(trifluoromethyl)benzamide (CID 146293317) is N-[3-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-methyl-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-methyl-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1cn(C2CCCC2)c2ncnc(N)c12.

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

The InChIKey is WMYFOUZFYXBFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O/c1-17-8-12-22(36-28(38)20-9-7-18(2)24(14-20)29(30,31)32)13-19(17)10-11-21-15-37(23-5-3-4-6-23)27-25(21)26(33)34-16-35-27/h7-9,12-16,23H,3-6H2,1-2H3,(H,36,38)(H2,33,34,35).

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

N-[3-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 517.56 g/mol, XLogP of 6.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146293317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).