3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-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

C87H75N21O6S — CID 158204754

About 3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-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

3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-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 (PubChem CID 158204754) has the molecular formula C87H75N21O6S and a molecular weight of 1542.76 g/mol. Its IUPAC name is 3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-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.

Molecular Properties

• Compound Name: 3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-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
• PubChem CID: 158204754
• Molecular Formula: C87H75N21O6S
• Molecular Weight: 1542.76 g/mol
• Exact Mass: 1541.59
• IUPAC Name: 3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-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
• SMILES: CCOc1ccc(-c2ccoc2)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)c12.COc1ccc(-c2ccoc2)cc1Nc1ncnc2[nH]cc(C3=CCC=C3)c12.COc1ccc(-c2cnn(C)c2)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)c12.COc1ccc(-c2sccc2C)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)c12
• InChI: InChI=1S/C22H19N5O2.C22H19N5OS.C22H18N4O2.C21H19N7O/c1-2-29-18-8-7-15(16-9-10-28-12-16)11-17(18)25-21-19-20(14-5-3-4-6-14)26-27-22(19)24-13-23-21;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;1-27-19-7-6-15(16-8-9-28-12-16)10-18(19)26-22-20-17(14-4-2-3-5-14)11-23-21(20)24-13-25-22;1-28-11-15(10-24-28)14-7-8-17(29-2)16(9-14)25-20-18-19(13-5-3-4-6-13)26-27-21(18)23-12-22-20/h3,5-13H,2,4H2,1H3,(H2,23,24,25,26,27);3,5-12H,4H2,1-2H3,(H2,23,24,25,26,27);2,4-13H,3H2,1H3,(H2,23,24,25,26);3,5-12H,4H2,1-2H3,(H2,22,23,25,26,27)
• InChIKey: GBJAHQLUIFZBHW-UHFFFAOYSA-N
• XLogP: 19.75
• TPSA: 334.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1542.76
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-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?

The IUPAC name of 3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-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 (CID 158204754) is 3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-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.

What is the SMILES notation for 3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-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?

The canonical SMILES for 3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-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 is CCOc1ccc(-c2ccoc2)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)c12.COc1ccc(-c2ccoc2)cc1Nc1ncnc2[nH]cc(C3=CCC=C3)c12.COc1ccc(-c2cnn(C)c2)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)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-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-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?

The InChIKey is GBJAHQLUIFZBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2.C22H19N5OS.C22H18N4O2.C21H19N7O/c1-2-29-18-8-7-15(16-9-10-28-12-16)11-17(18)25-21-19-20(14-5-3-4-6-14)26-27-22(19)24-13-23-21;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;1-27-19-7-6-15(16-8-9-28-12-16)10-18(19)26-22-20-17(14-4-2-3-5-14)11-23-21(20)24-13-25-22;1-28-11-15(10-24-28)14-7-8-17(29-2)16(9-14)25-20-18-19(13-5-3-4-6-13)26-27-21(18)23-12-22-20/h3,5-13H,2,4H2,1H3,(H2,23,24,25,26,27);3,5-12H,4H2,1-2H3,(H2,23,24,25,26,27);2,4-13H,3H2,1H3,(H2,23,24,25,26);3,5-12H,4H2,1-2H3,(H2,22,23,25,26,27).

What are the key properties of 3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-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?

3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-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 has a molecular weight of 1542.76 g/mol, XLogP of 19.75, 21 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;5-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[2-methoxy-5-(1-methylpyrazol-4-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 is sourced from PubChem (CID 158204754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).