2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone

C29H26F3N5O — CID 161267644

About 2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone

2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 161267644) has the molecular formula C29H26F3N5O and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 161267644
• Molecular Formula: C29H26F3N5O
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.21
• IUPAC Name: 2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1ccc(CC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1nn(C2CCCC2)c2ncnc(N)c12
• InChI: InChI=1S/C29H26F3N5O/c1-17-7-9-19(14-25(38)21-10-8-18(2)23(15-21)29(30,31)32)13-20(17)11-12-24-26-27(33)34-16-35-28(26)37(36-24)22-5-3-4-6-22/h7-10,13,15-16,22H,3-6,14H2,1-2H3,(H2,33,34,35)
• InChIKey: YMWJGRFFWPRPEB-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone (CID 161267644) is 2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1nn(C2CCCC2)c2ncnc(N)c12.

What is the InChIKey of 2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone?

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

What are the key properties of 2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone?

2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 517.56 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 161267644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).