2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-(1,1-difluoroethoxy)phenyl]ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(4-methylphenyl)ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanone

C89H89F5N18O4 — CID 159194748

About 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-(1,1-difluoroethoxy)phenyl]ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(4-methylphenyl)ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanone

2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-(1,1-difluoroethoxy)phenyl]ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(4-methylphenyl)ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 159194748) has the molecular formula C89H89F5N18O4 and a molecular weight of 1569.80 g/mol. Its IUPAC name is 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-(1,1-difluoroethoxy)phenyl]ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(4-methylphenyl)ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-(1,1-difluoroethoxy)phenyl]ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(4-methylphenyl)ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 159194748
• Molecular Formula: C89H89F5N18O4
• Molecular Weight: 1569.80 g/mol
• Exact Mass: 1568.72
• IUPAC Name: 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-(1,1-difluoroethoxy)phenyl]ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(4-methylphenyl)ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1cc(C(=O)Cc2ccc(C)c(C#Cc3nn(C4CCN(C)CC4)c4ncnc(N)c34)c2)cc(C(F)(F)F)c1.Cc1ccc(C(=O)Cc2ccc(C)c(C#Cc3nn(C4CCN(C)CC4)c4ncnc(N)c34)c2)cc1.Cc1ccc(CC(=O)c2cccc(OC(C)(F)F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12
• InChI: InChI=1S/C30H29F3N6O.C30H30F2N6O2.C29H30N6O/c1-18-12-22(16-23(13-18)30(31,32)33)26(40)15-20-5-4-19(2)21(14-20)6-7-25-27-28(34)35-17-36-29(27)39(37-25)24-8-10-38(3)11-9-24;1-19-7-8-20(16-26(39)22-5-4-6-24(17-22)40-30(2,31)32)15-21(19)9-10-25-27-28(33)34-18-35-29(27)38(36-25)23-11-13-37(3)14-12-23;1-19-4-8-22(9-5-19)26(36)17-21-7-6-20(2)23(16-21)10-11-25-27-28(30)31-18-32-29(27)35(33-25)24-12-14-34(3)15-13-24/h4-5,12-14,16-17,24H,8-11,15H2,1-3H3,(H2,34,35,36);4-8,15,17-18,23H,11-14,16H2,1-3H3,(H2,33,34,35);4-9,16,18,24H,12-15,17H2,1-3H3,(H2,30,31,32)
• InChIKey: KONFLBIBDSGOEE-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 279.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1569.80
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-(1,1-difluoroethoxy)phenyl]ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(4-methylphenyl)ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-(1,1-difluoroethoxy)phenyl]ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(4-methylphenyl)ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanone (CID 159194748) is 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-(1,1-difluoroethoxy)phenyl]ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(4-methylphenyl)ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-(1,1-difluoroethoxy)phenyl]ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(4-methylphenyl)ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-(1,1-difluoroethoxy)phenyl]ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(4-methylphenyl)ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanone is Cc1cc(C(=O)Cc2ccc(C)c(C#Cc3nn(C4CCN(C)CC4)c4ncnc(N)c34)c2)cc(C(F)(F)F)c1.Cc1ccc(C(=O)Cc2ccc(C)c(C#Cc3nn(C4CCN(C)CC4)c4ncnc(N)c34)c2)cc1.Cc1ccc(CC(=O)c2cccc(OC(C)(F)F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12.

What is the InChIKey of 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-(1,1-difluoroethoxy)phenyl]ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(4-methylphenyl)ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is KONFLBIBDSGOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O.C30H30F2N6O2.C29H30N6O/c1-18-12-22(16-23(13-18)30(31,32)33)26(40)15-20-5-4-19(2)21(14-20)6-7-25-27-28(34)35-17-36-29(27)39(37-25)24-8-10-38(3)11-9-24;1-19-7-8-20(16-26(39)22-5-4-6-24(17-22)40-30(2,31)32)15-21(19)9-10-25-27-28(33)34-18-35-29(27)38(36-25)23-11-13-37(3)14-12-23;1-19-4-8-22(9-5-19)26(36)17-21-7-6-20(2)23(16-21)10-11-25-27-28(30)31-18-32-29(27)35(33-25)24-12-14-34(3)15-13-24/h4-5,12-14,16-17,24H,8-11,15H2,1-3H3,(H2,34,35,36);4-8,15,17-18,23H,11-14,16H2,1-3H3,(H2,33,34,35);4-9,16,18,24H,12-15,17H2,1-3H3,(H2,30,31,32).

What are the key properties of 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-(1,1-difluoroethoxy)phenyl]ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(4-methylphenyl)ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanone?

2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-(1,1-difluoroethoxy)phenyl]ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(4-methylphenyl)ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1569.80 g/mol, XLogP of 14.05, 14 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-(1,1-difluoroethoxy)phenyl]ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(4-methylphenyl)ethanone;2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159194748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).