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

C26H30FN7O2S — CID 170725004

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

2-fluoro-N-[(4-methoxy-2-pyridinyl)sulfanyl]-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline (PubChem CID 170725004) has the molecular formula C26H30FN7O2S and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-fluoro-N-[(4-methoxy-2-pyridinyl)sulfanyl]-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline.

Molecular Properties

• Compound Name: 2-fluoro-N-[(4-methoxy-2-pyridinyl)sulfanyl]-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline
• PubChem CID: 170725004
• Molecular Formula: C26H30FN7O2S
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.22
• IUPAC Name: 2-fluoro-N-[(4-methoxy-2-pyridinyl)sulfanyl]-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline
• SMILES: COc1ccnc(SNc2ccc(-c3nc(OC4CCN(C(C)C)CC4)c4c(C)[nH]nc4n3)cc2F)c1
• InChI: InChI=1S/C26H30FN7O2S/c1-15(2)34-11-8-18(9-12-34)36-26-23-16(3)31-32-25(23)29-24(30-26)17-5-6-21(20(27)13-17)33-37-22-14-19(35-4)7-10-28-22/h5-7,10,13-15,18,33H,8-9,11-12H2,1-4H3,(H,29,30,31,32)
• InChIKey: MQRLPFCWMZUBGV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
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-fluoro-N-[(4-methoxy-2-pyridinyl)sulfanyl]-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline?

The IUPAC name of 2-fluoro-N-[(4-methoxy-2-pyridinyl)sulfanyl]-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline (CID 170725004) is 2-fluoro-N-[(4-methoxy-2-pyridinyl)sulfanyl]-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline.

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

The canonical SMILES for 2-fluoro-N-[(4-methoxy-2-pyridinyl)sulfanyl]-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline is COc1ccnc(SNc2ccc(-c3nc(OC4CCN(C(C)C)CC4)c4c(C)[nH]nc4n3)cc2F)c1.

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

The InChIKey is MQRLPFCWMZUBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2S/c1-15(2)34-11-8-18(9-12-34)36-26-23-16(3)31-32-25(23)29-24(30-26)17-5-6-21(20(27)13-17)33-37-22-14-19(35-4)7-10-28-22/h5-7,10,13-15,18,33H,8-9,11-12H2,1-4H3,(H,29,30,31,32).

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

2-fluoro-N-[(4-methoxy-2-pyridinyl)sulfanyl]-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline has a molecular weight of 523.64 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(4-methoxy-2-pyridinyl)sulfanyl]-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]aniline is sourced from PubChem (CID 170725004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).