1-[4-[4-amino-5-[[4-amino-3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C37H38F3N13O+2 — CID 123516726

About 1-[4-[4-amino-5-[[4-amino-3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-5-[[4-amino-3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 123516726) has the molecular formula C37H38F3N13O+2 and a molecular weight of 737.80 g/mol. Its IUPAC name is 1-[4-[4-amino-5-[[4-amino-3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-5-[[4-amino-3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 123516726
• Molecular Formula: C37H38F3N13O+2
• Molecular Weight: 737.80 g/mol
• Exact Mass: 737.33
• IUPAC Name: 1-[4-[4-amino-5-[[4-amino-3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)n1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)[n+](Cn3c(-c4ccc(N)cc4)c4c(N)ncnc4[n+]3C(C)C)cnc21
• InChI: InChI=1S/C37H36F3N13O/c1-20(2)52-34-28(30(49-52)22-10-14-26(15-11-22)47-36(54)48-27-7-5-6-24(16-27)37(38,39)40)33(43)50(18-46-34)19-51-31(23-8-12-25(41)13-9-23)29-32(42)44-17-45-35(29)53(51)21(3)4/h5-18,20-21,43H,19H2,1-4H3,(H5,41,42,44,45,47,48,49,54)/p+2
• InChIKey: PKJKEFKYCBCUGM-UHFFFAOYSA-P
• XLogP: 6.16
• TPSA: 188.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.80
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-5-[[4-amino-3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[4-amino-5-[[4-amino-3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 123516726) is 1-[4-[4-amino-5-[[4-amino-3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-amino-5-[[4-amino-3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-amino-5-[[4-amino-3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)n1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)[n+](Cn3c(-c4ccc(N)cc4)c4c(N)ncnc4[n+]3C(C)C)cnc21.

What is the InChIKey of 1-[4-[4-amino-5-[[4-amino-3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is PKJKEFKYCBCUGM-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H36F3N13O/c1-20(2)52-34-28(30(49-52)22-10-14-26(15-11-22)47-36(54)48-27-7-5-6-24(16-27)37(38,39)40)33(43)50(18-46-34)19-51-31(23-8-12-25(41)13-9-23)29-32(42)44-17-45-35(29)53(51)21(3)4/h5-18,20-21,43H,19H2,1-4H3,(H5,41,42,44,45,47,48,49,54)/p+2.

What are the key properties of 1-[4-[4-amino-5-[[4-amino-3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[4-[4-amino-5-[[4-amino-3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 737.80 g/mol, XLogP of 6.16, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-5-[[4-amino-3-(4-aminophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-ium-2-yl]methyl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 123516726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).