2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline

C26H27F4N7OS — CID 170725039

About 2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline

2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline (PubChem CID 170725039) has the molecular formula C26H27F4N7OS and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline.

Molecular Properties

• Compound Name: 2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline
• PubChem CID: 170725039
• Molecular Formula: C26H27F4N7OS
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.19
• IUPAC Name: 2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline
• SMILES: Cc1[nH]nc2nc(-c3ccc(NSc4cc(C(F)(F)F)ccn4)c(F)c3)nc(OC3CCN(C(C)C)CC3)c12
• InChI: InChI=1S/C26H27F4N7OS/c1-14(2)37-10-7-18(8-11-37)38-25-22-15(3)34-35-24(22)32-23(33-25)16-4-5-20(19(27)12-16)36-39-21-13-17(6-9-31-21)26(28,29)30/h4-6,9,12-14,18,36H,7-8,10-11H2,1-3H3,(H,32,33,34,35)
• InChIKey: ICPSCNBPEZOVJY-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
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-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline?

The IUPAC name of 2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline (CID 170725039) is 2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline.

What is the SMILES notation for 2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline?

The canonical SMILES for 2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline is Cc1[nH]nc2nc(-c3ccc(NSc4cc(C(F)(F)F)ccn4)c(F)c3)nc(OC3CCN(C(C)C)CC3)c12.

What is the InChIKey of 2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline?

The InChIKey is ICPSCNBPEZOVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N7OS/c1-14(2)37-10-7-18(8-11-37)38-25-22-15(3)34-35-24(22)32-23(33-25)16-4-5-20(19(27)12-16)36-39-21-13-17(6-9-31-21)26(28,29)30/h4-6,9,12-14,18,36H,7-8,10-11H2,1-3H3,(H,32,33,34,35).

What are the key properties of 2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline?

2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline has a molecular weight of 561.61 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]aniline is sourced from PubChem (CID 170725039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).