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

C28H23ClF3N7O3 — CID 122419192

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

N-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide (PubChem CID 122419192) has the molecular formula C28H23ClF3N7O3 and a molecular weight of 597.99 g/mol. Its IUPAC name is N-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
• PubChem CID: 122419192
• Molecular Formula: C28H23ClF3N7O3
• Molecular Weight: 597.99 g/mol
• Exact Mass: 597.15
• IUPAC Name: N-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1C#Cc1nn(CC(=O)N2CCOCC2)c2ncnc(N)c12
• InChI: InChI=1S/C28H23ClF3N7O3/c1-16-2-5-19(36-27(41)18-3-6-21(29)20(13-18)28(30,31)32)12-17(16)4-7-22-24-25(33)34-15-35-26(24)39(37-22)14-23(40)38-8-10-42-11-9-38/h2-3,5-6,12-13,15H,8-11,14H2,1H3,(H,36,41)(H2,33,34,35)
• InChIKey: HAEUHWCURUITJU-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.99
LogP ≤ 5	3.90
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-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide (CID 122419192) is N-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1C#Cc1nn(CC(=O)N2CCOCC2)c2ncnc(N)c12.

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

The InChIKey is HAEUHWCURUITJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N7O3/c1-16-2-5-19(36-27(41)18-3-6-21(29)20(13-18)28(30,31)32)12-17(16)4-7-22-24-25(33)34-15-35-26(24)39(37-22)14-23(40)38-8-10-42-11-9-38/h2-3,5-6,12-13,15H,8-11,14H2,1H3,(H,36,41)(H2,33,34,35).

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

N-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 597.99 g/mol, XLogP of 3.90, 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-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 122419192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).