N-[2-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide

C26H26FN7O4S — CID 118494262

About N-[2-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide

N-[2-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide (PubChem CID 118494262) has the molecular formula C26H26FN7O4S and a molecular weight of 551.60 g/mol. Its IUPAC name is N-[2-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide
• PubChem CID: 118494262
• Molecular Formula: C26H26FN7O4S
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.18
• IUPAC Name: N-[2-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4NS(C)(=O)=O)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C26H26FN7O4S/c1-3-22(35)33-12-6-7-16(14-33)34-26-23(25(28)29-15-30-26)24(31-34)18-11-10-17(13-19(18)27)38-21-9-5-4-8-20(21)32-39(2,36)37/h3-5,8-11,13,15-16,32H,1,6-7,12,14H2,2H3,(H2,28,29,30)
• InChIKey: KDSOSMPIPIFGSV-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 145.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide?

The IUPAC name of N-[2-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide (CID 118494262) is N-[2-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4NS(C)(=O)=O)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of N-[2-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide?

The InChIKey is KDSOSMPIPIFGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O4S/c1-3-22(35)33-12-6-7-16(14-33)34-26-23(25(28)29-15-30-26)24(31-34)18-11-10-17(13-19(18)27)38-21-9-5-4-8-20(21)32-39(2,36)37/h3-5,8-11,13,15-16,32H,1,6-7,12,14H2,2H3,(H2,28,29,30).

What are the key properties of N-[2-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide?

N-[2-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide has a molecular weight of 551.60 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 118494262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).