1-(3-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(4-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-piperidin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

C92H76ClF3N42O2S — CID 158758301

About 1-(3-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(4-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-piperidin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

1-(3-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(4-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-piperidin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158758301) has the molecular formula C92H76ClF3N42O2S and a molecular weight of 1926.43 g/mol. Its IUPAC name is 1-(3-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(4-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-piperidin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-(3-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(4-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-piperidin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158758301
• Molecular Formula: C92H76ClF3N42O2S
• Molecular Weight: 1926.43 g/mol
• Exact Mass: 1924.65
• IUPAC Name: 1-(3-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(4-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-piperidin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1cccc(-n2ncc3c(N)ncnc32)c1.Nc1ncnc2c1cnn2-c1cc(F)cc(F)c1.Nc1ncnc2c1cnn2-c1cccc(N2CCCCC2)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)Nc2ccc(F)cc2)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)c2ccccn2)c1.Nc1ncnc2c1cnn2-c1ccnc(Cl)c1.Nc1ncnc2c1cnn2-c1ccsc1
• InChI: InChI=1S/C18H14FN7O.C17H13N7O.C16H18N6.C11H7F2N5.C11H10N6.C10H7ClN6.C9H7N5S/c19-11-4-6-12(7-5-11)24-18(27)25-13-2-1-3-14(8-13)26-17-15(9-23-26)16(20)21-10-22-17;18-15-13-9-22-24(16(13)21-10-20-15)12-5-3-4-11(8-12)23-17(25)14-6-1-2-7-19-14;17-15-14-10-20-22(16(14)19-11-18-15)13-6-4-5-12(9-13)21-7-2-1-3-8-21;12-6-1-7(13)3-8(2-6)18-11-9(4-17-18)10(14)15-5-16-11;12-7-2-1-3-8(4-7)17-11-9(5-16-17)10(13)14-6-15-11;11-8-3-6(1-2-13-8)17-10-7(4-16-17)9(12)14-5-15-10;10-8-7-3-13-14(6-1-2-15-4-6)9(7)12-5-11-8/h1-10H,(H2,20,21,22)(H2,24,25,27);1-10H,(H,23,25)(H2,18,20,21);4-6,9-11H,1-3,7-8H2,(H2,17,18,19);1-5H,(H2,14,15,16);1-6H,12H2,(H2,13,14,15);1-5H,(H2,12,14,15);1-5H,(H2,10,11,12)
• InChIKey: IOIUBFQDJNJAOF-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 612.61 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 42
• Rotatable Bonds: 12
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1926.43
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(4-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-piperidin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-(3-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(4-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-piperidin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 158758301) is 1-(3-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(4-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-piperidin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-(3-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(4-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-piperidin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-(3-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(4-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-piperidin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is Nc1cccc(-n2ncc3c(N)ncnc32)c1.Nc1ncnc2c1cnn2-c1cc(F)cc(F)c1.Nc1ncnc2c1cnn2-c1cccc(N2CCCCC2)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)Nc2ccc(F)cc2)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)c2ccccn2)c1.Nc1ncnc2c1cnn2-c1ccnc(Cl)c1.Nc1ncnc2c1cnn2-c1ccsc1.

What is the InChIKey of 1-(3-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(4-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-piperidin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is IOIUBFQDJNJAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN7O.C17H13N7O.C16H18N6.C11H7F2N5.C11H10N6.C10H7ClN6.C9H7N5S/c19-11-4-6-12(7-5-11)24-18(27)25-13-2-1-3-14(8-13)26-17-15(9-23-26)16(20)21-10-22-17;18-15-13-9-22-24(16(13)21-10-20-15)12-5-3-4-11(8-12)23-17(25)14-6-1-2-7-19-14;17-15-14-10-20-22(16(14)19-11-18-15)13-6-4-5-12(9-13)21-7-2-1-3-8-21;12-6-1-7(13)3-8(2-6)18-11-9(4-17-18)10(14)15-5-16-11;12-7-2-1-3-8(4-7)17-11-9(5-16-17)10(13)14-6-15-11;11-8-3-6(1-2-13-8)17-10-7(4-16-17)9(12)14-5-15-10;10-8-7-3-13-14(6-1-2-15-4-6)9(7)12-5-11-8/h1-10H,(H2,20,21,22)(H2,24,25,27);1-10H,(H,23,25)(H2,18,20,21);4-6,9-11H,1-3,7-8H2,(H2,17,18,19);1-5H,(H2,14,15,16);1-6H,12H2,(H2,13,14,15);1-5H,(H2,12,14,15);1-5H,(H2,10,11,12).

What are the key properties of 1-(3-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(4-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-piperidin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

1-(3-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(4-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-piperidin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1926.43 g/mol, XLogP of 13.17, 12 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(4-fluorophenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pyridine-2-carboxamide;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-piperidin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158758301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).