3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;hydrochloride

C114H114ClF8N27O5 — CID 158259665

About 3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;hydrochloride

3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;hydrochloride (PubChem CID 158259665) has the molecular formula C114H114ClF8N27O5 and a molecular weight of 2129.79 g/mol. Its IUPAC name is 3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;hydrochloride
• PubChem CID: 158259665
• Molecular Formula: C114H114ClF8N27O5
• Molecular Weight: 2129.79 g/mol
• Exact Mass: 2127.91
• IUPAC Name: 3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;hydrochloride
• SMILES: Cc1ccc(C(=O)Nc2cccc(C(C)(F)F)c2)cc1C#Cc1nn(CC2CCN(C)C2)c2ncnc(N)c12.Cc1ccc(C(=O)Nc2cccc(C(C)(F)F)c2)cc1C#Cc1nn(CC2CCN(C)CC2)c2ncnc(N)c12.Cc1ccc(C(=O)Nc2cccc(C(C)(F)F)c2)cc1C#Cc1nn(C[C@H](C)CO)c2ncnc(N)c12.Cc1ccc(C(=O)Nc2cccc(C(C)(F)F)c2)cc1C#Cc1nn([C@@H]2CCN(C)C2)c2ncnc(N)c12.Cl
• InChI: InChI=1S/C30H31F2N7O.C29H29F2N7O.C28H27F2N7O.C27H26F2N6O2.ClH/c1-19-7-8-22(29(40)36-24-6-4-5-23(16-24)30(2,31)32)15-21(19)9-10-25-26-27(33)34-18-35-28(26)39(37-25)17-20-11-13-38(3)14-12-20;1-18-7-8-21(28(39)35-23-6-4-5-22(14-23)29(2,30)31)13-20(18)9-10-24-25-26(32)33-17-34-27(25)38(36-24)16-19-11-12-37(3)15-19;1-17-7-8-19(27(38)34-21-6-4-5-20(14-21)28(2,29)30)13-18(17)9-10-23-24-25(31)32-16-33-26(24)37(35-23)22-11-12-36(3)15-22;1-16(14-36)13-35-25-23(24(30)31-15-32-25)22(34-35)10-9-18-11-19(8-7-17(18)2)26(37)33-21-6-4-5-20(12-21)27(3,28)29;/h4-8,15-16,18,20H,11-14,17H2,1-3H3,(H,36,40)(H2,33,34,35);4-8,13-14,17,19H,11-12,15-16H2,1-3H3,(H,35,39)(H2,32,33,34);4-8,13-14,16,22H,11-12,15H2,1-3H3,(H,34,38)(H2,31,32,33);4-8,11-12,15-16,36H,13-14H2,1-3H3,(H,33,37)(H2,30,31,32);1H/t;;22-;16-;/m..10./s1
• InChIKey: ODTKOWZQNKFNNH-HCILJVEZSA-N
• XLogP: 18.14
• TPSA: 424.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2129.79
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;hydrochloride?

The IUPAC name of 3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;hydrochloride (CID 158259665) is 3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;hydrochloride.

What is the SMILES notation for 3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;hydrochloride?

The canonical SMILES for 3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;hydrochloride is Cc1ccc(C(=O)Nc2cccc(C(C)(F)F)c2)cc1C#Cc1nn(CC2CCN(C)C2)c2ncnc(N)c12.Cc1ccc(C(=O)Nc2cccc(C(C)(F)F)c2)cc1C#Cc1nn(CC2CCN(C)CC2)c2ncnc(N)c12.Cc1ccc(C(=O)Nc2cccc(C(C)(F)F)c2)cc1C#Cc1nn(C[C@H](C)CO)c2ncnc(N)c12.Cc1ccc(C(=O)Nc2cccc(C(C)(F)F)c2)cc1C#Cc1nn([C@@H]2CCN(C)C2)c2ncnc(N)c12.Cl.

What is the InChIKey of 3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;hydrochloride?

The InChIKey is ODTKOWZQNKFNNH-HCILJVEZSA-N. The full InChI is InChI=1S/C30H31F2N7O.C29H29F2N7O.C28H27F2N7O.C27H26F2N6O2.ClH/c1-19-7-8-22(29(40)36-24-6-4-5-23(16-24)30(2,31)32)15-21(19)9-10-25-26-27(33)34-18-35-28(26)39(37-25)17-20-11-13-38(3)14-12-20;1-18-7-8-21(28(39)35-23-6-4-5-22(14-23)29(2,30)31)13-20(18)9-10-24-25-26(32)33-17-34-27(25)38(36-24)16-19-11-12-37(3)15-19;1-17-7-8-19(27(38)34-21-6-4-5-20(14-21)28(2,29)30)13-18(17)9-10-23-24-25(31)32-16-33-26(24)37(35-23)22-11-12-36(3)15-22;1-16(14-36)13-35-25-23(24(30)31-15-32-25)22(34-35)10-9-18-11-19(8-7-17(18)2)26(37)33-21-6-4-5-20(12-21)27(3,28)29;/h4-8,15-16,18,20H,11-14,17H2,1-3H3,(H,36,40)(H2,33,34,35);4-8,13-14,17,19H,11-12,15-16H2,1-3H3,(H,35,39)(H2,32,33,34);4-8,13-14,16,22H,11-12,15H2,1-3H3,(H,34,38)(H2,31,32,33);4-8,11-12,15-16,36H,13-14H2,1-3H3,(H,33,37)(H2,30,31,32);1H/t;;22-;16-;/m..10./s1.

What are the key properties of 3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;hydrochloride?

3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;hydrochloride has a molecular weight of 2129.79 g/mol, XLogP of 18.14, 20 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-amino-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;3-[2-[4-amino-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(1,1-difluoroethyl)phenyl]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 158259665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).