2-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile;4-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;5-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbonitrile;6-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;2-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile

C95H77F3N40 — CID 164965296

About 2-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile;4-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;5-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbonitrile;6-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;2-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile

2-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile;4-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;5-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbonitrile;6-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;2-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile (PubChem CID 164965296) has the molecular formula C95H77F3N40 and a molecular weight of 1835.93 g/mol. Its IUPAC name is 2-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile;4-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;5-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbonitrile;6-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;2-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile;4-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;5-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbonitrile;6-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;2-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile
• PubChem CID: 164965296
• Molecular Formula: C95H77F3N40
• Molecular Weight: 1835.93 g/mol
• Exact Mass: 1834.72
• IUPAC Name: 2-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile;4-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;5-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbonitrile;6-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;2-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile
• SMILES: Cc1cc(Cn2ncc3c(-c4cc(C#N)ccn4)nc(N)nc32)ccc1N.Cc1cc(Cn2ncc3c(-c4cccc(C#N)n4)nc(N)nc32)ccc1N.Cc1cc(Cn2ncc3c(-c4ccnc(C#N)c4)nc(N)nc32)ccc1N.Cc1cc(Cn2ncc3c(-c4cncc(C#N)c4)nc(N)nc32)ccc1N.N#Cc1ccnc(-c2nc(N)nc3c2cnn3Cc2ccc(N)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C19H13F3N8.4C19H16N8/c20-19(21,22)13-5-11(1-2-14(13)24)9-30-17-12(8-27-30)16(28-18(25)29-17)15-6-10(7-23)3-4-26-15;1-11-4-12(2-3-16(11)21)10-27-18-15(9-24-27)17(25-19(22)26-18)14-5-13(6-20)7-23-8-14;1-11-6-13(2-3-15(11)21)10-27-18-14(9-24-27)17(25-19(22)26-18)16-7-12(8-20)4-5-23-16;1-11-6-12(2-3-16(11)21)10-27-18-15(9-24-27)17(25-19(22)26-18)13-4-5-23-14(7-13)8-20;1-11-7-12(5-6-15(11)21)10-27-18-14(9-23-27)17(25-19(22)26-18)16-4-2-3-13(8-20)24-16/h1-6,8H,9,24H2,(H2,25,28,29);2-5,7-9H,10,21H2,1H3,(H2,22,25,26);3*2-7,9H,10,21H2,1H3,(H2,22,25,26)
• InChIKey: CKBVVYAOVKUYKO-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 661.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 15
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1835.93
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile;4-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;5-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbonitrile;6-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;2-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile?

The IUPAC name of 2-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile;4-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;5-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbonitrile;6-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;2-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile (CID 164965296) is 2-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile;4-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;5-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbonitrile;6-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;2-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile.

What is the SMILES notation for 2-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile;4-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;5-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbonitrile;6-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;2-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile?

The canonical SMILES for 2-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile;4-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;5-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbonitrile;6-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;2-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile is Cc1cc(Cn2ncc3c(-c4cc(C#N)ccn4)nc(N)nc32)ccc1N.Cc1cc(Cn2ncc3c(-c4cccc(C#N)n4)nc(N)nc32)ccc1N.Cc1cc(Cn2ncc3c(-c4ccnc(C#N)c4)nc(N)nc32)ccc1N.Cc1cc(Cn2ncc3c(-c4cncc(C#N)c4)nc(N)nc32)ccc1N.N#Cc1ccnc(-c2nc(N)nc3c2cnn3Cc2ccc(N)c(C(F)(F)F)c2)c1.

What is the InChIKey of 2-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile;4-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;5-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbonitrile;6-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;2-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile?

The InChIKey is CKBVVYAOVKUYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N8.4C19H16N8/c20-19(21,22)13-5-11(1-2-14(13)24)9-30-17-12(8-27-30)16(28-18(25)29-17)15-6-10(7-23)3-4-26-15;1-11-4-12(2-3-16(11)21)10-27-18-15(9-24-27)17(25-19(22)26-18)14-5-13(6-20)7-23-8-14;1-11-6-13(2-3-15(11)21)10-27-18-14(9-24-27)17(25-19(22)26-18)16-7-12(8-20)4-5-23-16;1-11-6-12(2-3-16(11)21)10-27-18-15(9-24-27)17(25-19(22)26-18)13-4-5-23-14(7-13)8-20;1-11-7-12(5-6-15(11)21)10-27-18-14(9-23-27)17(25-19(22)26-18)16-4-2-3-13(8-20)24-16/h1-6,8H,9,24H2,(H2,25,28,29);2-5,7-9H,10,21H2,1H3,(H2,22,25,26);3*2-7,9H,10,21H2,1H3,(H2,22,25,26).

What are the key properties of 2-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile;4-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;5-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbonitrile;6-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;2-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile?

2-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile;4-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;5-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbonitrile;6-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;2-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile has a molecular weight of 1835.93 g/mol, XLogP of 12.12, 15 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile;4-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;5-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-3-carbonitrile;6-[6-amino-1-[(4-amino-3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-2-carbonitrile;2-[6-amino-1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 164965296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).