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

C30H29F3N6O — CID 159444755

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

2-[3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 159444755) has the molecular formula C30H29F3N6O and a molecular weight of 546.60 g/mol. Its IUPAC name is 2-[3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[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-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 159444755
• Molecular Formula: C30H29F3N6O
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.24
• IUPAC Name: 2-[3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[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(CC2CCN(C)C2)c2ncnc(N)c12
• InChI: InChI=1S/C30H29F3N6O/c1-18-4-6-20(13-26(40)23-7-5-19(2)24(14-23)30(31,32)33)12-22(18)8-9-25-27-28(34)35-17-36-29(27)39(37-25)16-21-10-11-38(3)15-21/h4-7,12,14,17,21H,10-11,13,15-16H2,1-3H3,(H2,34,35,36)
• InChIKey: LSPVNMUPCCIDIZ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
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 2-[3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[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-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone (CID 159444755) is 2-[3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[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-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[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-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[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(CC2CCN(C)C2)c2ncnc(N)c12.

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

The InChIKey is LSPVNMUPCCIDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O/c1-18-4-6-20(13-26(40)23-7-5-19(2)24(14-23)30(31,32)33)12-22(18)8-9-25-27-28(34)35-17-36-29(27)39(37-25)16-21-10-11-38(3)15-21/h4-7,12,14,17,21H,10-11,13,15-16H2,1-3H3,(H2,34,35,36).

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

2-[3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 546.60 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159444755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).