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

C89H83ClF10N18O7 — CID 159856739

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

3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 159856739) has the molecular formula C89H83ClF10N18O7 and a molecular weight of 1742.19 g/mol. Its IUPAC name is 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one
• PubChem CID: 159856739
• Molecular Formula: C89H83ClF10N18O7
• Molecular Weight: 1742.19 g/mol
• Exact Mass: 1740.62
• IUPAC Name: 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cc(C(F)(F)F)ccc4Cl)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccc(F)c(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccc(OCC)c(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C31H31F3N6O3.C29H26ClF3N6O2.C29H26F4N6O2/c1-3-26(42)39-15-5-6-22(17-39)40-30-27(29(35)36-18-37-30)28(38-40)20-10-7-19(8-11-20)9-13-24(41)21-12-14-25(43-4-2)23(16-21)31(32,33)34;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)21-14-19(29(31,32)33)10-11-22(21)30;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)19-10-11-22(30)21(14-19)29(31,32)33/h3,7-8,10-12,14,16,18,22H,1,4-6,9,13,15,17H2,2H3,(H2,35,36,37);2*2,5-6,8-11,14,16,20H,1,3-4,7,12-13,15H2,(H2,34,35,36)/t22-;2*20-/m111/s1
• InChIKey: NQPXJJMBTNQETB-JLCVOEKQSA-N
• XLogP: 16.97
• TPSA: 330.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1742.19
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	3
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 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one?

The IUPAC name of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one (CID 159856739) is 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one.

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

The canonical SMILES for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cc(C(F)(F)F)ccc4Cl)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccc(F)c(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccc(OCC)c(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.

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

The InChIKey is NQPXJJMBTNQETB-JLCVOEKQSA-N. The full InChI is InChI=1S/C31H31F3N6O3.C29H26ClF3N6O2.C29H26F4N6O2/c1-3-26(42)39-15-5-6-22(17-39)40-30-27(29(35)36-18-37-30)28(38-40)20-10-7-19(8-11-20)9-13-24(41)21-12-14-25(43-4-2)23(16-21)31(32,33)34;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)21-14-19(29(31,32)33)10-11-22(21)30;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)19-10-11-22(30)21(14-19)29(31,32)33/h3,7-8,10-12,14,16,18,22H,1,4-6,9,13,15,17H2,2H3,(H2,35,36,37);2*2,5-6,8-11,14,16,20H,1,3-4,7,12-13,15H2,(H2,34,35,36)/t22-;2*20-/m111/s1.

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

3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 1742.19 g/mol, XLogP of 16.97, 23 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 159856739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).