2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol

C21H22F3N9O — CID 88958422

About 2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol

2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol (PubChem CID 88958422) has the molecular formula C21H22F3N9O and a molecular weight of 473.46 g/mol. Its IUPAC name is 2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
• PubChem CID: 88958422
• Molecular Formula: C21H22F3N9O
• Molecular Weight: 473.46 g/mol
• Exact Mass: 473.19
• IUPAC Name: 2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
• SMILES: OCCn1cc(Nc2ncc3cnn(Cc4c(F)c(F)cc(N5CCNCC5)c4F)c3n2)cn1
• InChI: InChI=1S/C21H22F3N9O/c22-16-7-17(31-3-1-25-2-4-31)19(24)15(18(16)23)12-33-20-13(9-28-33)8-26-21(30-20)29-14-10-27-32(11-14)5-6-34/h7-11,25,34H,1-6,12H2,(H,26,29,30)
• InChIKey: JLWBKUBNZDINRB-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 108.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.46
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?

The IUPAC name of 2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol (CID 88958422) is 2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol.

What is the SMILES notation for 2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?

The canonical SMILES for 2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol is OCCn1cc(Nc2ncc3cnn(Cc4c(F)c(F)cc(N5CCNCC5)c4F)c3n2)cn1.

What is the InChIKey of 2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?

The InChIKey is JLWBKUBNZDINRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N9O/c22-16-7-17(31-3-1-25-2-4-31)19(24)15(18(16)23)12-33-20-13(9-28-33)8-26-21(30-20)29-14-10-27-32(11-14)5-6-34/h7-11,25,34H,1-6,12H2,(H,26,29,30).

What are the key properties of 2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol?

2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol has a molecular weight of 473.46 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-[(2,3,6-trifluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 88958422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).