4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylpiperidine-4-carbonitrile;4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile;2-[6-[4-amino-1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]naphthalen-2-yl]oxyacetonitrile

C68H70N22O4 — CID 122443092

About 4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylpiperidine-4-carbonitrile;4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile;2-[6-[4-amino-1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]naphthalen-2-yl]oxyacetonitrile

4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylpiperidine-4-carbonitrile;4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile;2-[6-[4-amino-1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]naphthalen-2-yl]oxyacetonitrile (PubChem CID 122443092) has the molecular formula C68H70N22O4 and a molecular weight of 1259.46 g/mol. Its IUPAC name is 4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylpiperidine-4-carbonitrile;4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile;2-[6-[4-amino-1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]naphthalen-2-yl]oxyacetonitrile.

Molecular Properties

• Compound Name: 4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylpiperidine-4-carbonitrile;4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile;2-[6-[4-amino-1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]naphthalen-2-yl]oxyacetonitrile
• PubChem CID: 122443092
• Molecular Formula: C68H70N22O4
• Molecular Weight: 1259.46 g/mol
• Exact Mass: 1258.60
• IUPAC Name: 4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylpiperidine-4-carbonitrile;4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile;2-[6-[4-amino-1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]naphthalen-2-yl]oxyacetonitrile
• SMILES: CC(C)(O)Cn1nc(-c2ccc3cc(OCC#N)ccc3c2)c2c(N)ncnc21.CCOc1ccc2cc(-c3nn(CC4(C#N)CCN(C)CC4)c4ncnc(N)c34)ccc2n1.CCOc1ccc2cc(-c3nn(CC4(C#N)CCNCC4)c4ncnc(N)c34)ccc2n1
• InChI: InChI=1S/C24H26N8O.C23H24N8O.C21H20N6O2/c1-3-33-19-7-5-16-12-17(4-6-18(16)29-19)21-20-22(26)27-15-28-23(20)32(30-21)14-24(13-25)8-10-31(2)11-9-24;1-2-32-18-6-4-15-11-16(3-5-17(15)29-18)20-19-21(25)27-14-28-22(19)31(30-20)13-23(12-24)7-9-26-10-8-23;1-21(2,28)11-27-20-17(19(23)24-12-25-20)18(26-27)15-4-3-14-10-16(29-8-7-22)6-5-13(14)9-15/h4-7,12,15H,3,8-11,14H2,1-2H3,(H2,26,27,28);3-6,11,14,26H,2,7-10,13H2,1H3,(H2,25,27,28);3-6,9-10,12,28H,8,11H2,1-2H3,(H2,23,24,25)
• InChIKey: GETVJNNNJNVMCI-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 369.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.46
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylpiperidine-4-carbonitrile;4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile;2-[6-[4-amino-1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]naphthalen-2-yl]oxyacetonitrile?

The IUPAC name of 4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylpiperidine-4-carbonitrile;4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile;2-[6-[4-amino-1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]naphthalen-2-yl]oxyacetonitrile (CID 122443092) is 4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylpiperidine-4-carbonitrile;4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile;2-[6-[4-amino-1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]naphthalen-2-yl]oxyacetonitrile.

What is the SMILES notation for 4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylpiperidine-4-carbonitrile;4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile;2-[6-[4-amino-1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]naphthalen-2-yl]oxyacetonitrile?

The canonical SMILES for 4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylpiperidine-4-carbonitrile;4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile;2-[6-[4-amino-1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]naphthalen-2-yl]oxyacetonitrile is CC(C)(O)Cn1nc(-c2ccc3cc(OCC#N)ccc3c2)c2c(N)ncnc21.CCOc1ccc2cc(-c3nn(CC4(C#N)CCN(C)CC4)c4ncnc(N)c34)ccc2n1.CCOc1ccc2cc(-c3nn(CC4(C#N)CCNCC4)c4ncnc(N)c34)ccc2n1.

What is the InChIKey of 4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylpiperidine-4-carbonitrile;4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile;2-[6-[4-amino-1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]naphthalen-2-yl]oxyacetonitrile?

The InChIKey is GETVJNNNJNVMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O.C23H24N8O.C21H20N6O2/c1-3-33-19-7-5-16-12-17(4-6-18(16)29-19)21-20-22(26)27-15-28-23(20)32(30-21)14-24(13-25)8-10-31(2)11-9-24;1-2-32-18-6-4-15-11-16(3-5-17(15)29-18)20-19-21(25)27-14-28-22(19)31(30-20)13-23(12-24)7-9-26-10-8-23;1-21(2,28)11-27-20-17(19(23)24-12-25-20)18(26-27)15-4-3-14-10-16(29-8-7-22)6-5-13(14)9-15/h4-7,12,15H,3,8-11,14H2,1-2H3,(H2,26,27,28);3-6,11,14,26H,2,7-10,13H2,1H3,(H2,25,27,28);3-6,9-10,12,28H,8,11H2,1-2H3,(H2,23,24,25).

What are the key properties of 4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylpiperidine-4-carbonitrile;4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile;2-[6-[4-amino-1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]naphthalen-2-yl]oxyacetonitrile?

4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylpiperidine-4-carbonitrile;4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile;2-[6-[4-amino-1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]naphthalen-2-yl]oxyacetonitrile has a molecular weight of 1259.46 g/mol, XLogP of 9.08, 15 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methylpiperidine-4-carbonitrile;4-[[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile;2-[6-[4-amino-1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]naphthalen-2-yl]oxyacetonitrile is sourced from PubChem (CID 122443092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).