3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one

C116H107F13N24O9 — CID 158766261

About 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one

3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 158766261) has the molecular formula C116H107F13N24O9 and a molecular weight of 2228.26 g/mol. Its IUPAC name is 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
• PubChem CID: 158766261
• Molecular Formula: C116H107F13N24O9
• Molecular Weight: 2228.26 g/mol
• Exact Mass: 2226.84
• IUPAC Name: 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4c(C)cccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4cc(OC(F)(F)F)ccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4ccc(C(F)(F)F)cc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4cccc(C(F)(F)F)c4F)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H26F4N6O3.2C29H26F4N6O2.C29H29FN6O2/c1-2-24(41)38-13-3-4-19(15-38)39-28-25(27(34)35-16-36-28)26(37-39)18-8-5-17(6-9-18)7-12-23(40)21-14-20(10-11-22(21)30)42-29(31,32)33;1-2-23(41)38-14-4-5-19(15-38)39-28-24(27(34)35-16-36-28)26(37-39)18-11-8-17(9-12-18)10-13-22(40)20-6-3-7-21(25(20)30)29(31,32)33;1-2-24(41)38-13-3-4-20(15-38)39-28-25(27(34)35-16-36-28)26(37-39)18-8-5-17(6-9-18)7-12-23(40)21-11-10-19(14-22(21)30)29(31,32)33;1-3-24(38)35-15-5-7-21(16-35)36-29-26(28(31)32-17-33-29)27(34-36)20-12-9-19(10-13-20)11-14-23(37)25-18(2)6-4-8-22(25)30/h2,5-6,8-11,14,16,19H,1,3-4,7,12-13,15H2,(H2,34,35,36);2-3,6-9,11-12,16,19H,1,4-5,10,13-15H2,(H2,34,35,36);2,5-6,8-11,14,16,20H,1,3-4,7,12-13,15H2,(H2,34,35,36);3-4,6,8-10,12-13,17,21H,1,5,7,11,14-16H2,2H3,(H2,31,32,33)
• InChIKey: IPHKDGNJXOOTII-UHFFFAOYSA-N
• XLogP: 20.76
• TPSA: 437.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2228.26
LogP ≤ 5	20.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?

The IUPAC name of 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one (CID 158766261) is 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one.

What is the SMILES notation for 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?

The canonical SMILES for 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4c(C)cccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4cc(OC(F)(F)F)ccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4ccc(C(F)(F)F)cc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4cccc(C(F)(F)F)c4F)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?

The InChIKey is IPHKDGNJXOOTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O3.2C29H26F4N6O2.C29H29FN6O2/c1-2-24(41)38-13-3-4-19(15-38)39-28-25(27(34)35-16-36-28)26(37-39)18-8-5-17(6-9-18)7-12-23(40)21-14-20(10-11-22(21)30)42-29(31,32)33;1-2-23(41)38-14-4-5-19(15-38)39-28-24(27(34)35-16-36-28)26(37-39)18-11-8-17(9-12-18)10-13-22(40)20-6-3-7-21(25(20)30)29(31,32)33;1-2-24(41)38-13-3-4-20(15-38)39-28-25(27(34)35-16-36-28)26(37-39)18-8-5-17(6-9-18)7-12-23(40)21-11-10-19(14-22(21)30)29(31,32)33;1-3-24(38)35-15-5-7-21(16-35)36-29-26(28(31)32-17-33-29)27(34-36)20-12-9-19(10-13-20)11-14-23(37)25-18(2)6-4-8-22(25)30/h2,5-6,8-11,14,16,19H,1,3-4,7,12-13,15H2,(H2,34,35,36);2-3,6-9,11-12,16,19H,1,4-5,10,13-15H2,(H2,34,35,36);2,5-6,8-11,14,16,20H,1,3-4,7,12-13,15H2,(H2,34,35,36);3-4,6,8-10,12-13,17,21H,1,5,7,11,14-16H2,2H3,(H2,31,32,33).

What are the key properties of 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?

3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 2228.26 g/mol, XLogP of 20.76, 29 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 158766261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).