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

C29H28F3N7O2 — CID 162673193

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

N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide (PubChem CID 162673193) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 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]-4-methoxy-3-(trifluoromethyl)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]-4-methoxy-3-(trifluoromethyl)benzamide
• PubChem CID: 162673193
• Molecular Formula: C29H28F3N7O2
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.23
• IUPAC Name: N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(C)c(C#Cc3nn(C4CCN(C)CC4)c4ncnc(N)c34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C29H28F3N7O2/c1-17-4-7-20(36-28(40)19-6-9-24(41-3)22(15-19)29(30,31)32)14-18(17)5-8-23-25-26(33)34-16-35-27(25)39(37-23)21-10-12-38(2)13-11-21/h4,6-7,9,14-16,21H,10-13H2,1-3H3,(H,36,40)(H2,33,34,35)
• InChIKey: DBGSEVZYAUXAIN-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	4.66
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]-4-methoxy-3-(trifluoromethyl)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]-4-methoxy-3-(trifluoromethyl)benzamide (CID 162673193) is N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-methoxy-3-(trifluoromethyl)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]-4-methoxy-3-(trifluoromethyl)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]-4-methoxy-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)Nc2ccc(C)c(C#Cc3nn(C4CCN(C)CC4)c4ncnc(N)c34)c2)cc1C(F)(F)F.

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]-4-methoxy-3-(trifluoromethyl)benzamide?

The InChIKey is DBGSEVZYAUXAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2/c1-17-4-7-20(36-28(40)19-6-9-24(41-3)22(15-19)29(30,31)32)14-18(17)5-8-23-25-26(33)34-16-35-27(25)39(37-23)21-10-12-38(2)13-11-21/h4,6-7,9,14-16,21H,10-13H2,1-3H3,(H,36,40)(H2,33,34,35).

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]-4-methoxy-3-(trifluoromethyl)benzamide?

N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide has a molecular weight of 563.58 g/mol, XLogP of 4.66, 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]-4-methoxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162673193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).