(3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(2,4-dimethylphenyl)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-2-methylphenyl)propan-1-one

C116H113F8N25O7 — CID 157361632

About (3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(2,4-dimethylphenyl)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-2-methylphenyl)propan-1-one

(3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(2,4-dimethylphenyl)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-2-methylphenyl)propan-1-one (PubChem CID 157361632) has the molecular formula C116H113F8N25O7 and a molecular weight of 2121.33 g/mol. Its IUPAC name is (3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(2,4-dimethylphenyl)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-2-methylphenyl)propan-1-one.

Molecular Properties

• Compound Name: (3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(2,4-dimethylphenyl)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-2-methylphenyl)propan-1-one
• PubChem CID: 157361632
• Molecular Formula: C116H113F8N25O7
• Molecular Weight: 2121.33 g/mol
• Exact Mass: 2119.91
• IUPAC Name: (3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(2,4-dimethylphenyl)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-2-methylphenyl)propan-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccc(C)cc4C)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccc(F)cc4C)cc3)c3c(N)ncnc32)C1.Cc1ccc(F)cc1C(=O)CCc1ccc(-c2nn([C@@H]3CCCN(C#N)C3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C30H26F6N6O2.C30H32N6O2.C29H29FN6O2.C27H26FN7O/c1-2-24(44)41-11-3-4-22(15-41)42-28-25(27(37)38-16-39-28)26(40-42)18-8-5-17(6-9-18)7-10-23(43)19-12-20(29(31,32)33)14-21(13-19)30(34,35)36;1-4-26(38)35-15-5-6-23(17-35)36-30-27(29(31)32-18-33-30)28(34-36)22-11-8-21(9-12-22)10-14-25(37)24-13-7-19(2)16-20(24)3;1-3-25(38)35-14-4-5-22(16-35)36-29-26(28(31)32-17-33-29)27(34-36)20-9-6-19(7-10-20)8-13-24(37)23-12-11-21(30)15-18(23)2;1-17-4-10-20(28)13-22(17)23(36)11-7-18-5-8-19(9-6-18)25-24-26(30)31-16-32-27(24)35(33-25)21-3-2-12-34(14-21)15-29/h2,5-6,8-9,12-14,16,22H,1,3-4,7,10-11,15H2,(H2,37,38,39);4,7-9,11-13,16,18,23H,1,5-6,10,14-15,17H2,2-3H3,(H2,31,32,33);3,6-7,9-12,15,17,22H,1,4-5,8,13-14,16H2,2H3,(H2,31,32,33);4-6,8-10,13,16,21H,2-3,7,11-12,14H2,1H3,(H2,30,31,32)/t22-;23-;22-;21-/m1111/s1
• InChIKey: BIRYUFFFINWEST-WLRCHPKZSA-N
• XLogP: 20.28
• TPSA: 434.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.33
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(2,4-dimethylphenyl)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-2-methylphenyl)propan-1-one?

The IUPAC name of (3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(2,4-dimethylphenyl)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-2-methylphenyl)propan-1-one (CID 157361632) is (3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(2,4-dimethylphenyl)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-2-methylphenyl)propan-1-one.

What is the SMILES notation for (3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(2,4-dimethylphenyl)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-2-methylphenyl)propan-1-one?

The canonical SMILES for (3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(2,4-dimethylphenyl)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-2-methylphenyl)propan-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccc(C)cc4C)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccc(F)cc4C)cc3)c3c(N)ncnc32)C1.Cc1ccc(F)cc1C(=O)CCc1ccc(-c2nn([C@@H]3CCCN(C#N)C3)c3ncnc(N)c23)cc1.

What is the InChIKey of (3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(2,4-dimethylphenyl)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-2-methylphenyl)propan-1-one?

The InChIKey is BIRYUFFFINWEST-WLRCHPKZSA-N. The full InChI is InChI=1S/C30H26F6N6O2.C30H32N6O2.C29H29FN6O2.C27H26FN7O/c1-2-24(44)41-11-3-4-22(15-41)42-28-25(27(37)38-16-39-28)26(40-42)18-8-5-17(6-9-18)7-10-23(43)19-12-20(29(31,32)33)14-21(13-19)30(34,35)36;1-4-26(38)35-15-5-6-23(17-35)36-30-27(29(31)32-18-33-30)28(34-36)22-11-8-21(9-12-22)10-14-25(37)24-13-7-19(2)16-20(24)3;1-3-25(38)35-14-4-5-22(16-35)36-29-26(28(31)32-17-33-29)27(34-36)20-9-6-19(7-10-20)8-13-24(37)23-12-11-21(30)15-18(23)2;1-17-4-10-20(28)13-22(17)23(36)11-7-18-5-8-19(9-6-18)25-24-26(30)31-16-32-27(24)35(33-25)21-3-2-12-34(14-21)15-29/h2,5-6,8-9,12-14,16,22H,1,3-4,7,10-11,15H2,(H2,37,38,39);4,7-9,11-13,16,18,23H,1,5-6,10,14-15,17H2,2-3H3,(H2,31,32,33);3,6-7,9-12,15,17,22H,1,4-5,8,13-14,16H2,2H3,(H2,31,32,33);4-6,8-10,13,16,21H,2-3,7,11-12,14H2,1H3,(H2,30,31,32)/t22-;23-;22-;21-/m1111/s1.

What are the key properties of (3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(2,4-dimethylphenyl)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-2-methylphenyl)propan-1-one?

(3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(2,4-dimethylphenyl)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-2-methylphenyl)propan-1-one has a molecular weight of 2121.33 g/mol, XLogP of 20.28, 27 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(2,4-dimethylphenyl)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-2-methylphenyl)propan-1-one is sourced from PubChem (CID 157361632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).