[2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate

C25H28ClF6N7O3 — CID 87749476

About [2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate

[2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate (PubChem CID 87749476) has the molecular formula C25H28ClF6N7O3 and a molecular weight of 623.99 g/mol. Its IUPAC name is [2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 87749476
• Molecular Formula: C25H28ClF6N7O3
• Molecular Weight: 623.99 g/mol
• Exact Mass: 623.18
• IUPAC Name: [2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate
• SMILES: CCN(CC)C(COc1cc(Cl)cc(N2CCN(c3ncnc4n[nH]c(C(F)(F)F)c34)CC2)c1C)OC(=O)C(F)(F)F
• InChI: InChI=1S/C25H28ClF6N7O3/c1-4-37(5-2)18(42-23(40)25(30,31)32)12-41-17-11-15(26)10-16(14(17)3)38-6-8-39(9-7-38)22-19-20(24(27,28)29)35-36-21(19)33-13-34-22/h10-11,13,18H,4-9,12H2,1-3H3,(H,33,34,35,36)
• InChIKey: NWAOMTHBSYQNAC-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 99.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.99
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate (CID 87749476) is [2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate is CCN(CC)C(COc1cc(Cl)cc(N2CCN(c3ncnc4n[nH]c(C(F)(F)F)c34)CC2)c1C)OC(=O)C(F)(F)F.

What is the InChIKey of [2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate?

The InChIKey is NWAOMTHBSYQNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF6N7O3/c1-4-37(5-2)18(42-23(40)25(30,31)32)12-41-17-11-15(26)10-16(14(17)3)38-6-8-39(9-7-38)22-19-20(24(27,28)29)35-36-21(19)33-13-34-22/h10-11,13,18H,4-9,12H2,1-3H3,(H,33,34,35,36).

What are the key properties of [2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate?

[2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate has a molecular weight of 623.99 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87749476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).