3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C72H70BF6IN26O8 — CID 158951115

About 3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158951115) has the molecular formula C72H70BF6IN26O8 and a molecular weight of 1679.23 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158951115
• Molecular Formula: C72H70BF6IN26O8
• Molecular Weight: 1679.23 g/mol
• Exact Mass: 1678.49
• IUPAC Name: 3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)n1nc(-c2ccc(N)cc2)c2c(N)ncnc21.CC(C)n1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21.CC(C)n1nc(-c2ccc([N+](=O)[O-])cc2)c2c(N)ncnc21.CC(C)n1nc(I)c2c(N)ncnc21.O=C=Nc1cccc(C(F)(F)F)c1.O=[N+]([O-])c1ccc(B(O)O)cc1
• InChI: InChI=1S/C22H20F3N7O.C14H14N6O2.C14H16N6.C8H4F3NO.C8H10IN5.C6H6BNO4/c1-12(2)32-20-17(19(26)27-11-28-20)18(31-32)13-6-8-15(9-7-13)29-21(33)30-16-5-3-4-14(10-16)22(23,24)25;1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-3-5-10(6-4-9)20(21)22;1-8(2)20-14-11(13(16)17-7-18-14)12(19-20)9-3-5-10(15)6-4-9;9-8(10,11)6-2-1-3-7(4-6)12-5-13;1-4(2)14-8-5(6(9)13-14)7(10)11-3-12-8;9-7(10)5-1-3-6(4-2-5)8(11)12/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33);3-8H,1-2H3,(H2,15,16,17);3-8H,15H2,1-2H3,(H2,16,17,18);1-4H;3-4H,1-2H3,(H2,10,11,12);1-4,9-10H
• InChIKey: JLLARDQHZRETRI-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 501.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1679.23
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 158951115) is 3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1nc(-c2ccc(N)cc2)c2c(N)ncnc21.CC(C)n1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21.CC(C)n1nc(-c2ccc([N+](=O)[O-])cc2)c2c(N)ncnc21.CC(C)n1nc(I)c2c(N)ncnc21.O=C=Nc1cccc(C(F)(F)F)c1.O=[N+]([O-])c1ccc(B(O)O)cc1.

What is the InChIKey of 3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is JLLARDQHZRETRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O.C14H14N6O2.C14H16N6.C8H4F3NO.C8H10IN5.C6H6BNO4/c1-12(2)32-20-17(19(26)27-11-28-20)18(31-32)13-6-8-15(9-7-13)29-21(33)30-16-5-3-4-14(10-16)22(23,24)25;1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-3-5-10(6-4-9)20(21)22;1-8(2)20-14-11(13(16)17-7-18-14)12(19-20)9-3-5-10(15)6-4-9;9-8(10,11)6-2-1-3-7(4-6)12-5-13;1-4(2)14-8-5(6(9)13-14)7(10)11-3-12-8;9-7(10)5-1-3-6(4-2-5)8(11)12/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33);3-8H,1-2H3,(H2,15,16,17);3-8H,15H2,1-2H3,(H2,16,17,18);1-4H;3-4H,1-2H3,(H2,10,11,12);1-4,9-10H.

What are the key properties of 3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1679.23 g/mol, XLogP of 13.66, 13 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-isocyanato-3-(trifluoromethyl)benzene;(4-nitrophenyl)boronic acid;3-(4-nitrophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158951115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).