2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone

C21H19ClF3N9O2 — CID 135938491

About 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone

2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone (PubChem CID 135938491) has the molecular formula C21H19ClF3N9O2 and a molecular weight of 521.89 g/mol. Its IUPAC name is 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone
• PubChem CID: 135938491
• Molecular Formula: C21H19ClF3N9O2
• Molecular Weight: 521.89 g/mol
• Exact Mass: 521.13
• IUPAC Name: 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone
• SMILES: Nc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)N1CCN(c2ccc(Cl)c(OC(F)(F)F)c2)CC1
• InChI: InChI=1S/C21H19ClF3N9O2/c22-13-2-1-12(9-14(13)36-21(23,24)25)32-5-7-33(8-6-32)15(35)10-34-20-16(18(26)29-11-30-20)17(31-34)19-27-3-4-28-19/h1-4,9,11H,5-8,10H2,(H,27,28)(H2,26,29,30)
• InChIKey: WJUCUCSLDWVMSV-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 131.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.89
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone (CID 135938491) is 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone is Nc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)N1CCN(c2ccc(Cl)c(OC(F)(F)F)c2)CC1.

What is the InChIKey of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone?

The InChIKey is WJUCUCSLDWVMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N9O2/c22-13-2-1-12(9-14(13)36-21(23,24)25)32-5-7-33(8-6-32)15(35)10-34-20-16(18(26)29-11-30-20)17(31-34)19-27-3-4-28-19/h1-4,9,11H,5-8,10H2,(H,27,28)(H2,26,29,30).

What are the key properties of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone?

2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone has a molecular weight of 521.89 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 135938491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).