3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-fluorobenzonitrile;3-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-(2-fluoro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

C80H63F8N27 — CID 164995862

About 3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-fluorobenzonitrile;3-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-(2-fluoro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-fluorobenzonitrile;3-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-(2-fluoro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 164995862) has the molecular formula C80H63F8N27 and a molecular weight of 1554.56 g/mol. Its IUPAC name is 3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-fluorobenzonitrile;3-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-(2-fluoro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-fluorobenzonitrile;3-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-(2-fluoro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 164995862
• Molecular Formula: C80H63F8N27
• Molecular Weight: 1554.56 g/mol
• Exact Mass: 1553.56
• IUPAC Name: 3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-fluorobenzonitrile;3-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-(2-fluoro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: Cc1cc(Cn2ncc3c(-c4cccc(C#N)c4)nc(N)nc32)ccc1N.Cc1cc(Cn2ncc3c(-c4cccc(C#N)c4F)nc(N)nc32)ccc1N.Cc1cccc(-c2nc(N)nc3c2cnn3Cc2ccc(N)c(C(F)(F)F)c2)c1F.N#Cc1cccc(-c2nc(N)nc3c2cnn3Cc2ccc(N)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C20H16F4N6.C20H14F3N7.C20H16FN7.C20H17N7/c1-10-3-2-4-12(16(10)21)17-13-8-27-30(18(13)29-19(26)28-17)9-11-5-6-15(25)14(7-11)20(22,23)24;21-20(22,23)15-7-12(4-5-16(15)25)10-30-18-14(9-27-30)17(28-19(26)29-18)13-3-1-2-11(6-13)8-24;1-11-7-12(5-6-16(11)23)10-28-19-15(9-25-28)18(26-20(24)27-19)14-4-2-3-13(8-22)17(14)21;1-12-7-14(5-6-17(12)22)11-27-19-16(10-24-27)18(25-20(23)26-19)15-4-2-3-13(8-15)9-21/h2-8H,9,25H2,1H3,(H2,26,28,29);1-7,9H,10,25H2,(H2,26,28,29);2-7,9H,10,23H2,1H3,(H2,24,26,27);2-8,10H,11,22H2,1H3,(H2,23,25,26)
• InChIKey: HNVOABJQFOBOBA-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 453.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1554.56
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-fluorobenzonitrile;3-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-(2-fluoro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?

The IUPAC name of 3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-fluorobenzonitrile;3-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-(2-fluoro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 164995862) is 3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-fluorobenzonitrile;3-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-(2-fluoro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.

What is the SMILES notation for 3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-fluorobenzonitrile;3-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-(2-fluoro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?

The canonical SMILES for 3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-fluorobenzonitrile;3-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-(2-fluoro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is Cc1cc(Cn2ncc3c(-c4cccc(C#N)c4)nc(N)nc32)ccc1N.Cc1cc(Cn2ncc3c(-c4cccc(C#N)c4F)nc(N)nc32)ccc1N.Cc1cccc(-c2nc(N)nc3c2cnn3Cc2ccc(N)c(C(F)(F)F)c2)c1F.N#Cc1cccc(-c2nc(N)nc3c2cnn3Cc2ccc(N)c(C(F)(F)F)c2)c1.

What is the InChIKey of 3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-fluorobenzonitrile;3-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-(2-fluoro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?

The InChIKey is HNVOABJQFOBOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6.C20H14F3N7.C20H16FN7.C20H17N7/c1-10-3-2-4-12(16(10)21)17-13-8-27-30(18(13)29-19(26)28-17)9-11-5-6-15(25)14(7-11)20(22,23)24;21-20(22,23)15-7-12(4-5-16(15)25)10-30-18-14(9-27-30)17(28-19(26)29-18)13-3-1-2-11(6-13)8-24;1-11-7-12(5-6-16(11)23)10-28-19-15(9-25-28)18(26-20(24)27-19)14-4-2-3-13(8-22)17(14)21;1-12-7-14(5-6-17(12)22)11-27-19-16(10-24-27)18(25-20(23)26-19)15-4-2-3-13(8-15)9-21/h2-8H,9,25H2,1H3,(H2,26,28,29);1-7,9H,10,25H2,(H2,26,28,29);2-7,9H,10,23H2,1H3,(H2,24,26,27);2-8,10H,11,22H2,1H3,(H2,23,25,26).

What are the key properties of 3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-fluorobenzonitrile;3-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-(2-fluoro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?

3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-fluorobenzonitrile;3-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-(2-fluoro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 1554.56 g/mol, XLogP of 13.68, 12 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;3-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-fluorobenzonitrile;3-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]benzonitrile;1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-(2-fluoro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 164995862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).