N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-2,6-difluorobenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide

C85H81F8N21O7 — CID 160635186

About N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-2,6-difluorobenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-2,6-difluorobenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide (PubChem CID 160635186) has the molecular formula C85H81F8N21O7 and a molecular weight of 1660.71 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-2,6-difluorobenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-2,6-difluorobenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
• PubChem CID: 160635186
• Molecular Formula: C85H81F8N21O7
• Molecular Weight: 1660.71 g/mol
• Exact Mass: 1659.65
• IUPAC Name: N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-2,6-difluorobenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4c(F)cccc4F)c(F)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4ccc(F)cc4C)c(F)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4ccc(OCC)c(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C30H30F3N7O3.C28H27F2N7O2.C27H24F3N7O2/c1-3-24(41)39-13-5-6-21(16-39)40-28-25(27(34)36-17-37-28)26(38-40)19-9-7-18(8-10-19)15-35-29(42)20-11-12-23(43-4-2)22(14-20)30(31,32)33;1-3-23(38)36-10-4-5-20(14-36)37-27-24(26(31)33-15-34-27)25(35-37)17-6-7-18(22(30)12-17)13-32-28(39)21-9-8-19(29)11-16(21)2;1-2-21(38)36-10-4-5-17(13-36)37-26-23(25(31)33-14-34-26)24(35-37)15-8-9-16(20(30)11-15)12-32-27(39)22-18(28)6-3-7-19(22)29/h3,7-12,14,17,21H,1,4-6,13,15-16H2,2H3,(H,35,42)(H2,34,36,37);3,6-9,11-12,15,20H,1,4-5,10,13-14H2,2H3,(H,32,39)(H2,31,33,34);2-3,6-9,11,14,17H,1,4-5,10,12-13H2,(H,32,39)(H2,31,33,34)
• InChIKey: RILGRMFHJYDMSI-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 366.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1660.71
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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]-2-fluorophenyl]methyl]-2,6-difluorobenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-2,6-difluorobenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide (CID 160635186) is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-2,6-difluorobenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-2,6-difluorobenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-2,6-difluorobenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4c(F)cccc4F)c(F)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4ccc(F)cc4C)c(F)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4ccc(OCC)c(C(F)(F)F)c4)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]-2-fluorophenyl]methyl]-2,6-difluorobenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide?

The InChIKey is RILGRMFHJYDMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O3.C28H27F2N7O2.C27H24F3N7O2/c1-3-24(41)39-13-5-6-21(16-39)40-28-25(27(34)36-17-37-28)26(38-40)19-9-7-18(8-10-19)15-35-29(42)20-11-12-23(43-4-2)22(14-20)30(31,32)33;1-3-23(38)36-10-4-5-20(14-36)37-27-24(26(31)33-15-34-27)25(35-37)17-6-7-18(22(30)12-17)13-32-28(39)21-9-8-19(29)11-16(21)2;1-2-21(38)36-10-4-5-17(13-36)37-26-23(25(31)33-14-34-26)24(35-37)15-8-9-16(20(30)11-15)12-32-27(39)22-18(28)6-3-7-19(22)29/h3,7-12,14,17,21H,1,4-6,13,15-16H2,2H3,(H,35,42)(H2,34,36,37);3,6-9,11-12,15,20H,1,4-5,10,13-14H2,2H3,(H,32,39)(H2,31,33,34);2-3,6-9,11,14,17H,1,4-5,10,12-13H2,(H,32,39)(H2,31,33,34).

What are the key properties of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-2,6-difluorobenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide?

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-2,6-difluorobenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide has a molecular weight of 1660.71 g/mol, XLogP of 12.49, 20 rotatable bonds, 6 hydrogen bond donors, and 22 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]-2-fluorophenyl]methyl]-2,6-difluorobenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 160635186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).