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

C24H26FN7OS — CID 170725052

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

2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(4-methyl-2-pyridinyl)sulfanyl]aniline (PubChem CID 170725052) has the molecular formula C24H26FN7OS and a molecular weight of 479.59 g/mol. Its IUPAC name is 2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(4-methyl-2-pyridinyl)sulfanyl]aniline.

Molecular Properties

• Compound Name: 2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(4-methyl-2-pyridinyl)sulfanyl]aniline
• PubChem CID: 170725052
• Molecular Formula: C24H26FN7OS
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.19
• IUPAC Name: 2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(4-methyl-2-pyridinyl)sulfanyl]aniline
• SMILES: Cc1ccnc(SNc2ccc(-c3nc(OC4CCN(C)CC4)c4c(C)[nH]nc4n3)cc2F)c1
• InChI: InChI=1S/C24H26FN7OS/c1-14-6-9-26-20(12-14)34-31-19-5-4-16(13-18(19)25)22-27-23-21(15(2)29-30-23)24(28-22)33-17-7-10-32(3)11-8-17/h4-6,9,12-13,17,31H,7-8,10-11H2,1-3H3,(H,27,28,29,30)
• InChIKey: VQXFMOJMSJYNCQ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	4.76
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-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(4-methyl-2-pyridinyl)sulfanyl]aniline?

The IUPAC name of 2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(4-methyl-2-pyridinyl)sulfanyl]aniline (CID 170725052) is 2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(4-methyl-2-pyridinyl)sulfanyl]aniline.

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

The canonical SMILES for 2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(4-methyl-2-pyridinyl)sulfanyl]aniline is Cc1ccnc(SNc2ccc(-c3nc(OC4CCN(C)CC4)c4c(C)[nH]nc4n3)cc2F)c1.

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

The InChIKey is VQXFMOJMSJYNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7OS/c1-14-6-9-26-20(12-14)34-31-19-5-4-16(13-18(19)25)22-27-23-21(15(2)29-30-23)24(28-22)33-17-7-10-32(3)11-8-17/h4-6,9,12-13,17,31H,7-8,10-11H2,1-3H3,(H,27,28,29,30).

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

2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(4-methyl-2-pyridinyl)sulfanyl]aniline has a molecular weight of 479.59 g/mol, XLogP of 4.76, 6 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-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(4-methyl-2-pyridinyl)sulfanyl]aniline is sourced from PubChem (CID 170725052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).