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-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;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-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

C100H78ClF3N46O2S3 — CID 159515282

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-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;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-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-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;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-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159515282) has the molecular formula C100H78ClF3N46O2S3 and a molecular weight of 2144.69 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-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;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-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-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;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-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 159515282
• Molecular Formula: C100H78ClF3N46O2S3
• Molecular Weight: 2144.69 g/mol
• Exact Mass: 2142.62
• 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-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;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-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ccc(-n2ncc3c(N)ncnc32)cc1.Nc1ncnc2c1cnn2-c1ccc(F)c(F)c1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)Nc2cccs2)cc1.Nc1ncnc2c1cnn2-c1cccc(-n2cccc2)c1.Nc1ncnc2c1cnn2-c1cccc(C(=O)NCc2cccc(F)c2)c1.Nc1ncnc2c1cnn2-c1cccs1.Nc1ncnc2c1cnn2-c1ccnc(Cl)c1.Nc1ncnc2c1cnn2-c1ccsc1
• InChI: InChI=1S/C19H15FN6O.C16H13N7OS.C15H12N6.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;17-14-12-8-20-23(15(12)19-9-18-14)11-5-3-10(4-6-11)21-16(24)22-13-2-1-7-25-13;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;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);1-9H,(H2,17,18,19)(H2,21,22,24);1-10H,(H2,16,17,18);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: MBCOWGXAXHMVIB-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 671.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 48
• Rotatable Bonds: 14
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2144.69
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	48

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-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;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-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-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;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-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 159515282) 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-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;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-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-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;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-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-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;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-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is Nc1ccc(-n2ncc3c(N)ncnc32)cc1.Nc1ncnc2c1cnn2-c1ccc(F)c(F)c1.Nc1ncnc2c1cnn2-c1ccc(NC(=O)Nc2cccs2)cc1.Nc1ncnc2c1cnn2-c1cccc(-n2cccc2)c1.Nc1ncnc2c1cnn2-c1cccc(C(=O)NCc2cccc(F)c2)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-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;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-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is MBCOWGXAXHMVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O.C16H13N7OS.C15H12N6.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;17-14-12-8-20-23(15(12)19-9-18-14)11-5-3-10(4-6-11)21-16(24)22-13-2-1-7-25-13;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;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);1-9H,(H2,17,18,19)(H2,21,22,24);1-10H,(H2,16,17,18);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-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;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-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-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;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-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2144.69 g/mol, XLogP of 14.78, 14 rotatable bonds, 12 hydrogen bond donors, and 48 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-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-thiophen-2-ylurea;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-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159515282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).