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

C27H23ClF3N7O — CID 122419256

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

3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 122419256) has the molecular formula C27H23ClF3N7O and a molecular weight of 553.98 g/mol. Its IUPAC name is 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 122419256
• Molecular Formula: C27H23ClF3N7O
• Molecular Weight: 553.98 g/mol
• Exact Mass: 553.16
• IUPAC Name: 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: CN1CCC(n2nc(C#Cc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3Cl)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C27H23ClF3N7O/c1-37-11-9-20(10-12-37)38-25-23(24(32)33-15-34-25)22(36-38)8-6-16-13-17(5-7-21(16)28)26(39)35-19-4-2-3-18(14-19)27(29,30)31/h2-5,7,13-15,20H,9-12H2,1H3,(H,35,39)(H2,32,33,34)
• InChIKey: VDFIVLUIWFFPSL-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.98
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
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 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide (CID 122419256) is 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide is CN1CCC(n2nc(C#Cc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3Cl)c3c(N)ncnc32)CC1.

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

The InChIKey is VDFIVLUIWFFPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N7O/c1-37-11-9-20(10-12-37)38-25-23(24(32)33-15-34-25)22(36-38)8-6-16-13-17(5-7-21(16)28)26(39)35-19-4-2-3-18(14-19)27(29,30)31/h2-5,7,13-15,20H,9-12H2,1H3,(H,35,39)(H2,32,33,34).

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

3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 553.98 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 122419256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).