1-[3-[(4-amino-1-benzylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[(3-aminophenyl)methyl]-1-benzylpyrazolo[3,4-d]pyrimidin-4-amine

C46H40F3N13O — CID 158218217

About 1-[3-[(4-amino-1-benzylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[(3-aminophenyl)methyl]-1-benzylpyrazolo[3,4-d]pyrimidin-4-amine

1-[3-[(4-amino-1-benzylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[(3-aminophenyl)methyl]-1-benzylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158218217) has the molecular formula C46H40F3N13O and a molecular weight of 847.91 g/mol. Its IUPAC name is 1-[3-[(4-amino-1-benzylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[(3-aminophenyl)methyl]-1-benzylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[3-[(4-amino-1-benzylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[(3-aminophenyl)methyl]-1-benzylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158218217
• Molecular Formula: C46H40F3N13O
• Molecular Weight: 847.91 g/mol
• Exact Mass: 847.34
• IUPAC Name: 1-[3-[(4-amino-1-benzylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[(3-aminophenyl)methyl]-1-benzylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1cccc(Cc2nn(Cc3ccccc3)c3ncnc(N)c23)c1.Nc1ncnc2c1c(Cc1cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c1)nn2Cc1ccccc1
• InChI: InChI=1S/C27H22F3N7O.C19H18N6/c28-27(29,30)19-9-5-11-21(14-19)35-26(38)34-20-10-4-8-18(12-20)13-22-23-24(31)32-16-33-25(23)37(36-22)15-17-6-2-1-3-7-17;20-15-8-4-7-14(9-15)10-16-17-18(21)22-12-23-19(17)25(24-16)11-13-5-2-1-3-6-13/h1-12,14,16H,13,15H2,(H2,31,32,33)(H2,34,35,38);1-9,12H,10-11,20H2,(H2,21,22,23)
• InChIKey: GCXQNKLPDIKQMH-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 206.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.91
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-amino-1-benzylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[(3-aminophenyl)methyl]-1-benzylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[3-[(4-amino-1-benzylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[(3-aminophenyl)methyl]-1-benzylpyrazolo[3,4-d]pyrimidin-4-amine (CID 158218217) is 1-[3-[(4-amino-1-benzylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[(3-aminophenyl)methyl]-1-benzylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[3-[(4-amino-1-benzylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[(3-aminophenyl)methyl]-1-benzylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[3-[(4-amino-1-benzylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[(3-aminophenyl)methyl]-1-benzylpyrazolo[3,4-d]pyrimidin-4-amine is Nc1cccc(Cc2nn(Cc3ccccc3)c3ncnc(N)c23)c1.Nc1ncnc2c1c(Cc1cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c1)nn2Cc1ccccc1.

What is the InChIKey of 1-[3-[(4-amino-1-benzylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[(3-aminophenyl)methyl]-1-benzylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is GCXQNKLPDIKQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O.C19H18N6/c28-27(29,30)19-9-5-11-21(14-19)35-26(38)34-20-10-4-8-18(12-20)13-22-23-24(31)32-16-33-25(23)37(36-22)15-17-6-2-1-3-7-17;20-15-8-4-7-14(9-15)10-16-17-18(21)22-12-23-19(17)25(24-16)11-13-5-2-1-3-6-13/h1-12,14,16H,13,15H2,(H2,31,32,33)(H2,34,35,38);1-9,12H,10-11,20H2,(H2,21,22,23).

What are the key properties of 1-[3-[(4-amino-1-benzylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[(3-aminophenyl)methyl]-1-benzylpyrazolo[3,4-d]pyrimidin-4-amine?

1-[3-[(4-amino-1-benzylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[(3-aminophenyl)methyl]-1-benzylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 847.91 g/mol, XLogP of 8.34, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-amino-1-benzylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;3-[(3-aminophenyl)methyl]-1-benzylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158218217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).