1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C28H27F3N8O — CID 122419229

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

1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 122419229) has the molecular formula C28H27F3N8O and a molecular weight of 548.57 g/mol. Its IUPAC name is 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 122419229
• Molecular Formula: C28H27F3N8O
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.23
• IUPAC Name: 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12
• InChI: InChI=1S/C28H27F3N8O/c1-17-6-8-21(36-27(40)35-20-5-3-4-19(15-20)28(29,30)31)14-18(17)7-9-23-24-25(32)33-16-34-26(24)39(37-23)22-10-12-38(2)13-11-22/h3-6,8,14-16,22H,10-13H2,1-2H3,(H2,32,33,34)(H2,35,36,40)
• InChIKey: OVYSXFLAACOOIM-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 113.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
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 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 122419229) is 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12.

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

The InChIKey is OVYSXFLAACOOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O/c1-17-6-8-21(36-27(40)35-20-5-3-4-19(15-20)28(29,30)31)14-18(17)7-9-23-24-25(32)33-16-34-26(24)39(37-23)22-10-12-38(2)13-11-22/h3-6,8,14-16,22H,10-13H2,1-2H3,(H2,32,33,34)(H2,35,36,40).

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

1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 548.57 g/mol, XLogP of 5.05, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122419229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).