N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]pyridine-2-sulfonamide

C25H26N8O3S — CID 118401393

About N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]pyridine-2-sulfonamide

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]pyridine-2-sulfonamide (PubChem CID 118401393) has the molecular formula C25H26N8O3S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]pyridine-2-sulfonamide
• PubChem CID: 118401393
• Molecular Formula: C25H26N8O3S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.18
• IUPAC Name: N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]pyridine-2-sulfonamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNS(=O)(=O)c4ccccn4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C25H26N8O3S/c1-2-21(34)32-13-5-6-19(15-32)33-25-22(24(26)28-16-29-25)23(31-33)18-10-8-17(9-11-18)14-30-37(35,36)20-7-3-4-12-27-20/h2-4,7-12,16,19,30H,1,5-6,13-15H2,(H2,26,28,29)/t19-/m1/s1
• InChIKey: PFCFODSCEDXPAC-LJQANCHMSA-N
• XLogP: 2.30
• TPSA: 148.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	2.30
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-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]pyridine-2-sulfonamide?

The IUPAC name of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]pyridine-2-sulfonamide (CID 118401393) is N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]pyridine-2-sulfonamide.

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

The canonical SMILES for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]pyridine-2-sulfonamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNS(=O)(=O)c4ccccn4)cc3)c3c(N)ncnc32)C1.

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

The InChIKey is PFCFODSCEDXPAC-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N8O3S/c1-2-21(34)32-13-5-6-19(15-32)33-25-22(24(26)28-16-29-25)23(31-33)18-10-8-17(9-11-18)14-30-37(35,36)20-7-3-4-12-27-20/h2-4,7-12,16,19,30H,1,5-6,13-15H2,(H2,26,28,29)/t19-/m1/s1.

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

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]pyridine-2-sulfonamide has a molecular weight of 518.60 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]pyridine-2-sulfonamide is sourced from PubChem (CID 118401393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).