N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide

C27H27F2N7O3S — CID 118401430

About N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide (PubChem CID 118401430) has the molecular formula C27H27F2N7O3S and a molecular weight of 567.62 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide
• PubChem CID: 118401430
• Molecular Formula: C27H27F2N7O3S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.19
• IUPAC Name: N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(CN(C)S(=O)(=O)c4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H27F2N7O3S/c1-3-23(37)35-12-4-5-20(15-35)36-27-24(26(30)31-16-32-27)25(33-36)18-8-6-17(7-9-18)14-34(2)40(38,39)22-13-19(28)10-11-21(22)29/h3,6-11,13,16,20H,1,4-5,12,14-15H2,2H3,(H2,30,31,32)
• InChIKey: OAKFYOMCMRCDOE-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 127.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide?

The IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide (CID 118401430) is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide.

What is the SMILES notation for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide?

The canonical SMILES for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(CN(C)S(=O)(=O)c4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide?

The InChIKey is OAKFYOMCMRCDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O3S/c1-3-23(37)35-12-4-5-20(15-35)36-27-24(26(30)31-16-32-27)25(33-36)18-8-6-17(7-9-18)14-34(2)40(38,39)22-13-19(28)10-11-21(22)29/h3,6-11,13,16,20H,1,4-5,12,14-15H2,2H3,(H2,30,31,32).

What are the key properties of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide?

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide has a molecular weight of 567.62 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 118401430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).