N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline

C24H23ClF2N6OS — CID 170724914

About N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline

N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline (PubChem CID 170724914) has the molecular formula C24H23ClF2N6OS and a molecular weight of 517.01 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline.

Molecular Properties

• Compound Name: N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline
• PubChem CID: 170724914
• Molecular Formula: C24H23ClF2N6OS
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.13
• IUPAC Name: N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline
• SMILES: Cc1[nH]nc2nc(-c3ccc(NSc4cc(Cl)ccc4F)c(F)c3)nc(OC3CCN(C)CC3)c12
• InChI: InChI=1S/C24H23ClF2N6OS/c1-13-21-23(31-30-13)28-22(29-24(21)34-16-7-9-33(2)10-8-16)14-3-6-19(18(27)11-14)32-35-20-12-15(25)4-5-17(20)26/h3-6,11-12,16,32H,7-10H2,1-2H3,(H,28,29,30,31)
• InChIKey: YLRMDNUMSZGYOP-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline?

The IUPAC name of N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline (CID 170724914) is N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline.

What is the SMILES notation for N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline?

The canonical SMILES for N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline is Cc1[nH]nc2nc(-c3ccc(NSc4cc(Cl)ccc4F)c(F)c3)nc(OC3CCN(C)CC3)c12.

What is the InChIKey of N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline?

The InChIKey is YLRMDNUMSZGYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N6OS/c1-13-21-23(31-30-13)28-22(29-24(21)34-16-7-9-33(2)10-8-16)14-3-6-19(18(27)11-14)32-35-20-12-15(25)4-5-17(20)26/h3-6,11-12,16,32H,7-10H2,1-2H3,(H,28,29,30,31).

What are the key properties of N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline?

N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline has a molecular weight of 517.01 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-fluorophenyl)sulfanyl-2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline is sourced from PubChem (CID 170724914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).