2-[2-[[6-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol

C23H24F4N8OS — CID 164580769

About 2-[2-[[6-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol

2-[2-[[6-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol (PubChem CID 164580769) has the molecular formula C23H24F4N8OS and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-[2-[[6-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[2-[[6-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol
• PubChem CID: 164580769
• Molecular Formula: C23H24F4N8OS
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.17
• IUPAC Name: 2-[2-[[6-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol
• SMILES: Cc1[nH]nc2nc(-c3ccc(NSc4cc(C(F)(F)F)ccn4)c(F)c3)nc(NCCN(C)CCO)c12
• InChI: InChI=1S/C23H24F4N8OS/c1-13-19-21(29-7-8-35(2)9-10-36)30-20(31-22(19)33-32-13)14-3-4-17(16(24)11-14)34-37-18-12-15(5-6-28-18)23(25,26)27/h3-6,11-12,34,36H,7-10H2,1-2H3,(H2,29,30,31,32,33)
• InChIKey: YINYCCBBNSDDMW-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 114.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol?

The IUPAC name of 2-[2-[[6-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol (CID 164580769) is 2-[2-[[6-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol.

What is the SMILES notation for 2-[2-[[6-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol?

The canonical SMILES for 2-[2-[[6-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol is Cc1[nH]nc2nc(-c3ccc(NSc4cc(C(F)(F)F)ccn4)c(F)c3)nc(NCCN(C)CCO)c12.

What is the InChIKey of 2-[2-[[6-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol?

The InChIKey is YINYCCBBNSDDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N8OS/c1-13-19-21(29-7-8-35(2)9-10-36)30-20(31-22(19)33-32-13)14-3-4-17(16(24)11-14)34-37-18-12-15(5-6-28-18)23(25,26)27/h3-6,11-12,34,36H,7-10H2,1-2H3,(H2,29,30,31,32,33).

What are the key properties of 2-[2-[[6-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol?

2-[2-[[6-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol has a molecular weight of 536.56 g/mol, XLogP of 4.34, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol is sourced from PubChem (CID 164580769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).