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

C30H27F3N6O3 — CID 161267645

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

2-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 161267645) has the molecular formula C30H27F3N6O3 and a molecular weight of 576.58 g/mol. Its IUPAC name is 2-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)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-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 161267645
• Molecular Formula: C30H27F3N6O3
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.21
• IUPAC Name: 2-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)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(CC(=O)N2CCOCC2)c2ncnc(N)c12
• InChI: InChI=1S/C30H27F3N6O3/c1-18-3-5-20(14-25(40)22-6-4-19(2)23(15-22)30(31,32)33)13-21(18)7-8-24-27-28(34)35-17-36-29(27)39(37-24)16-26(41)38-9-11-42-12-10-38/h3-6,13,15,17H,9-12,14,16H2,1-2H3,(H2,34,35,36)
• InChIKey: BRTPQUPCPYXXDO-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-morpholin-4-yl-2-oxoethyl)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-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone (CID 161267645) is 2-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)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-(2-morpholin-4-yl-2-oxoethyl)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-(2-morpholin-4-yl-2-oxoethyl)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(CC(=O)N2CCOCC2)c2ncnc(N)c12.

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

The InChIKey is BRTPQUPCPYXXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O3/c1-18-3-5-20(14-25(40)22-6-4-19(2)23(15-22)30(31,32)33)13-21(18)7-8-24-27-28(34)35-17-36-29(27)39(37-24)16-26(41)38-9-11-42-12-10-38/h3-6,13,15,17H,9-12,14,16H2,1-2H3,(H2,34,35,36).

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

2-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 576.58 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 161267645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).