N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-(trifluoromethoxy)benzamide

C28H26F3N7O2 — CID 122419246

About N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-(trifluoromethoxy)benzamide

N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-(trifluoromethoxy)benzamide (PubChem CID 122419246) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-(trifluoromethoxy)benzamide
• PubChem CID: 122419246
• Molecular Formula: C28H26F3N7O2
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.21
• IUPAC Name: N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-(trifluoromethoxy)benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12
• InChI: InChI=1S/C28H26F3N7O2/c1-17-6-8-20(35-27(39)19-4-3-5-22(15-19)40-28(29,30)31)14-18(17)7-9-23-24-25(32)33-16-34-26(24)38(36-23)21-10-12-37(2)13-11-21/h3-6,8,14-16,21H,10-13H2,1-2H3,(H,35,39)(H2,32,33,34)
• InChIKey: BYDIZIIOHNEKQH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
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 N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-(trifluoromethoxy)benzamide?

The IUPAC name of N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-(trifluoromethoxy)benzamide (CID 122419246) is N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-(trifluoromethoxy)benzamide.

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

The canonical SMILES for N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-(trifluoromethoxy)benzamide is Cc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12.

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

The InChIKey is BYDIZIIOHNEKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-17-6-8-20(35-27(39)19-4-3-5-22(15-19)40-28(29,30)31)14-18(17)7-9-23-24-25(32)33-16-34-26(24)38(36-23)21-10-12-37(2)13-11-21/h3-6,8,14-16,21H,10-13H2,1-2H3,(H,35,39)(H2,32,33,34).

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

N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 549.56 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 122419246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).