3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C87H76N24O5S — CID 161402694

About 3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 161402694) has the molecular formula C87H76N24O5S and a molecular weight of 1569.79 g/mol. Its IUPAC name is 3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 161402694
• Molecular Formula: C87H76N24O5S
• Molecular Weight: 1569.79 g/mol
• Exact Mass: 1568.62
• IUPAC Name: 3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CCOc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)c12.COc1ccc(-c2ccnn2C)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)c12.COc1ccc(-c2ccoc2)cc1Nc1ncnc2n[nH]c(-c3ccnn3C)c12.COc1ccc(-c2sccc2C)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)c12
• InChI: InChI=1S/C24H21N5O.C22H19N5OS.C21H19N7O.C20H17N7O2/c1-2-30-20-13-12-18(16-8-4-3-5-9-16)14-19(20)27-23-21-22(17-10-6-7-11-17)28-29-24(21)26-15-25-23;1-13-9-10-29-20(13)15-7-8-17(28-2)16(11-15)25-21-18-19(14-5-3-4-6-14)26-27-22(18)24-12-23-21;1-28-16(9-10-24-28)14-7-8-17(29-2)15(11-14)25-20-18-19(13-5-3-4-6-13)26-27-21(18)23-12-22-20;1-27-15(5-7-23-27)18-17-19(21-11-22-20(17)26-25-18)24-14-9-12(3-4-16(14)28-2)13-6-8-29-10-13/h3-6,8-15H,2,7H2,1H3,(H2,25,26,27,28,29);3,5-12H,4H2,1-2H3,(H2,23,24,25,26,27);3,5-12H,4H2,1-2H3,(H2,22,23,25,26,27);3-11H,1-2H3,(H2,21,22,24,25,26)
• InChIKey: VULBOIRCSKOMMA-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 351.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1569.79
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 161402694) is 3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is CCOc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)c12.COc1ccc(-c2ccnn2C)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)c12.COc1ccc(-c2ccoc2)cc1Nc1ncnc2n[nH]c(-c3ccnn3C)c12.COc1ccc(-c2sccc2C)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)c12.

What is the InChIKey of 3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is VULBOIRCSKOMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O.C22H19N5OS.C21H19N7O.C20H17N7O2/c1-2-30-20-13-12-18(16-8-4-3-5-9-16)14-19(20)27-23-21-22(17-10-6-7-11-17)28-29-24(21)26-15-25-23;1-13-9-10-29-20(13)15-7-8-17(28-2)16(11-15)25-21-18-19(14-5-3-4-6-14)26-27-22(18)24-12-23-21;1-28-16(9-10-24-28)14-7-8-17(29-2)15(11-14)25-20-18-19(13-5-3-4-6-13)26-27-21(18)23-12-22-20;1-27-15(5-7-23-27)18-17-19(21-11-22-20(17)26-25-18)24-14-9-12(3-4-16(14)28-2)13-6-8-29-10-13/h3-6,8-15H,2,7H2,1H3,(H2,25,26,27,28,29);3,5-12H,4H2,1-2H3,(H2,23,24,25,26,27);3,5-12H,4H2,1-2H3,(H2,22,23,25,26,27);3-11H,1-2H3,(H2,21,22,24,25,26).

What are the key properties of 3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1569.79 g/mol, XLogP of 18.61, 21 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopenta-1,4-dien-1-yl-N-(2-ethoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(2-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-[5-(furan-3-yl)-2-methoxyphenyl]-3-(2-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 161402694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).