2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol

C20H21F5N6OS — CID 169211651

About 2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol

2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 169211651) has the molecular formula C20H21F5N6OS and a molecular weight of 488.49 g/mol. Its IUPAC name is 2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
• PubChem CID: 169211651
• Molecular Formula: C20H21F5N6OS
• Molecular Weight: 488.49 g/mol
• Exact Mass: 488.14
• IUPAC Name: 2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
• SMILES: CSN1CCCC(N(C)c2ncc3c(-c4cc(C(F)(F)F)c(F)c(O)c4F)nn(C)c3n2)C1
• InChI: InChI=1S/C20H21F5N6OS/c1-29(10-5-4-6-31(9-10)33-3)19-26-8-12-16(28-30(2)18(12)27-19)11-7-13(20(23,24)25)15(22)17(32)14(11)21/h7-8,10,32H,4-6,9H2,1-3H3
• InChIKey: LBUBZMGBSFPQOJ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.49
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?

The IUPAC name of 2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol (CID 169211651) is 2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol.

What is the SMILES notation for 2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?

The canonical SMILES for 2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol is CSN1CCCC(N(C)c2ncc3c(-c4cc(C(F)(F)F)c(F)c(O)c4F)nn(C)c3n2)C1.

What is the InChIKey of 2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?

The InChIKey is LBUBZMGBSFPQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N6OS/c1-29(10-5-4-6-31(9-10)33-3)19-26-8-12-16(28-30(2)18(12)27-19)11-7-13(20(23,24)25)15(22)17(32)14(11)21/h7-8,10,32H,4-6,9H2,1-3H3.

What are the key properties of 2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?

2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 488.49 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-3-[1-methyl-6-[methyl-(1-methylsulfanylpiperidin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 169211651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).