1-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

C115H94ClF3N50O2S2 — CID 159230755

About 1-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

1-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159230755) has the molecular formula C115H94ClF3N50O2S2 and a molecular weight of 2364.95 g/mol. Its IUPAC name is 1-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 159230755
• Molecular Formula: C115H94ClF3N50O2S2
• Molecular Weight: 2364.95 g/mol
• Exact Mass: 2362.79
• IUPAC Name: 1-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CCCC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.Nc1ccc(-n2ncc3c(N)ncnc32)cc1.Nc1ncnc2c1cnn2-c1ccc(F)c(F)c1.Nc1ncnc2c1cnn2-c1cccc(-n2cccc2)c1.Nc1ncnc2c1cnn2-c1cccc(C(=O)NCc2cccc(F)c2)c1.Nc1ncnc2c1cnn2-c1cccc(C2=CC=NC2)c1.Nc1ncnc2c1cnn2-c1cccs1.Nc1ncnc2c1cnn2-c1ccnc(Cl)c1.Nc1ncnc2c1cnn2-c1ccsc1
• InChI: InChI=1S/C19H15FN6O.C16H17N5O.2C15H12N6.C11H7F2N5.C11H10N6.C10H7ClN6.2C9H7N5S/c20-14-5-1-3-12(7-14)9-22-19(27)13-4-2-6-15(8-13)26-18-16(10-25-26)17(21)23-11-24-18;1-2-4-13(22)8-11-5-3-6-12(7-11)21-16-14(9-20-21)15(17)18-10-19-16;16-14-13-9-19-21(15(13)18-10-17-14)12-5-3-4-11(8-12)20-6-1-2-7-20;16-14-13-8-20-21(15(13)19-9-18-14)12-3-1-2-10(6-12)11-4-5-17-7-11;12-8-2-1-6(3-9(8)13)18-11-7(4-17-18)10(14)15-5-16-11;12-7-1-3-8(4-2-7)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;10-8-6-4-13-14(7-2-1-3-15-7)9(6)12-5-11-8/h1-8,10-11H,9H2,(H,22,27)(H2,21,23,24);3,5-7,9-10H,2,4,8H2,1H3,(H2,17,18,19);1-10H,(H2,16,17,18);1-6,8-9H,7H2,(H2,16,18,19);1-5H,(H2,14,15,16);1-6H,12H2,(H2,13,14,15);1-5H,(H2,12,14,15);2*1-5H,(H2,10,11,12)
• InChIKey: KSWCPJUKLKDOCJ-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 728.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 53
• Rotatable Bonds: 18
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2364.95
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 159230755) is 1-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is CCCC(=O)Cc1cccc(-n2ncc3c(N)ncnc32)c1.Nc1ccc(-n2ncc3c(N)ncnc32)cc1.Nc1ncnc2c1cnn2-c1ccc(F)c(F)c1.Nc1ncnc2c1cnn2-c1cccc(-n2cccc2)c1.Nc1ncnc2c1cnn2-c1cccc(C(=O)NCc2cccc(F)c2)c1.Nc1ncnc2c1cnn2-c1cccc(C2=CC=NC2)c1.Nc1ncnc2c1cnn2-c1cccs1.Nc1ncnc2c1cnn2-c1ccnc(Cl)c1.Nc1ncnc2c1cnn2-c1ccsc1.

What is the InChIKey of 1-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is KSWCPJUKLKDOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O.C16H17N5O.2C15H12N6.C11H7F2N5.C11H10N6.C10H7ClN6.2C9H7N5S/c20-14-5-1-3-12(7-14)9-22-19(27)13-4-2-6-15(8-13)26-18-16(10-25-26)17(21)23-11-24-18;1-2-4-13(22)8-11-5-3-6-12(7-11)21-16-14(9-20-21)15(17)18-10-19-16;16-14-13-9-19-21(15(13)18-10-17-14)12-5-3-4-11(8-12)20-6-1-2-7-20;16-14-13-8-20-21(15(13)19-9-18-14)12-3-1-2-10(6-12)11-4-5-17-7-11;12-8-2-1-6(3-9(8)13)18-11-7(4-17-18)10(14)15-5-16-11;12-7-1-3-8(4-2-7)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;10-8-6-4-13-14(7-2-1-3-15-7)9(6)12-5-11-8/h1-8,10-11H,9H2,(H,22,27)(H2,21,23,24);3,5-7,9-10H,2,4,8H2,1H3,(H2,17,18,19);1-10H,(H2,16,17,18);1-6,8-9H,7H2,(H2,16,18,19);1-5H,(H2,14,15,16);1-6H,12H2,(H2,13,14,15);1-5H,(H2,12,14,15);2*1-5H,(H2,10,11,12).

What are the key properties of 1-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

1-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2364.95 g/mol, XLogP of 15.85, 18 rotatable bonds, 11 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]pentan-2-one;1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-pyrrol-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(2H-pyrrol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159230755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).