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

C87H72N22O6S — CID 159316450

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

3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-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;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile (PubChem CID 159316450) has the molecular formula C87H72N22O6S and a molecular weight of 1553.75 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;3-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-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;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile.

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;3-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-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;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile
• PubChem CID: 159316450
• Molecular Formula: C87H72N22O6S
• Molecular Weight: 1553.75 g/mol
• Exact Mass: 1552.57
• 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;3-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-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;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile
• SMILES: CCOc1ccc(-c2ccoc2)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)c12.COc1ccc(-c2ccc(C#N)s2)cc1Nc1ncnc2[nH]cc(C3=CCC=C3)c12.COc1ccc(-c2ccoc2)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)c12.COc1ccc(-c2cnn(C)c2)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)c12
• InChI: InChI=1S/C23H17N5OS.C22H19N5O2.C21H19N7O.C21H17N5O2/c1-29-19-8-6-15(20-9-7-16(11-24)30-20)10-18(19)28-23-21-17(14-4-2-3-5-14)12-25-22(21)26-13-27-23;1-2-29-18-8-7-15(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;1-28-11-15(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;1-27-17-7-6-14(15-8-9-28-11-15)10-16(17)24-20-18-19(13-4-2-3-5-13)25-26-21(18)23-12-22-20/h2,4-10,12-13H,3H2,1H3,(H2,25,26,27,28);3,5-13H,2,4H2,1H3,(H2,23,24,25,26,27);3,5-12H,4H2,1-2H3,(H2,22,23,25,26,27);2,4-12H,3H2,1H3,(H2,22,23,24,25,26)
• InChIKey: LDEUHXJLIHXWDG-UHFFFAOYSA-N
• XLogP: 19.31
• TPSA: 357.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1553.75
LogP ≤ 5	19.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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;3-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-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;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile?

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;3-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-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;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile (CID 159316450) is 3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-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;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile.

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;3-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-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;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile?

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;3-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-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;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile is CCOc1ccc(-c2ccoc2)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)c12.COc1ccc(-c2ccc(C#N)s2)cc1Nc1ncnc2[nH]cc(C3=CCC=C3)c12.COc1ccc(-c2ccoc2)cc1Nc1ncnc2n[nH]c(C3=CCC=C3)c12.COc1ccc(-c2cnn(C)c2)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;3-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-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;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile?

The InChIKey is LDEUHXJLIHXWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5OS.C22H19N5O2.C21H19N7O.C21H17N5O2/c1-29-19-8-6-15(20-9-7-16(11-24)30-20)10-18(19)28-23-21-17(14-4-2-3-5-14)12-25-22(21)26-13-27-23;1-2-29-18-8-7-15(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;1-28-11-15(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;1-27-17-7-6-14(15-8-9-28-11-15)10-16(17)24-20-18-19(13-4-2-3-5-13)25-26-21(18)23-12-22-20/h2,4-10,12-13H,3H2,1H3,(H2,25,26,27,28);3,5-13H,2,4H2,1H3,(H2,23,24,25,26,27);3,5-12H,4H2,1-2H3,(H2,22,23,25,26,27);2,4-12H,3H2,1H3,(H2,22,23,24,25,26).

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;3-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-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;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile?

3-cyclopenta-1,4-dien-1-yl-N-[2-ethoxy-5-(furan-3-yl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-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;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile has a molecular weight of 1553.75 g/mol, XLogP of 19.31, 21 rotatable bonds, 8 hydrogen bond donors, and 25 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;3-cyclopenta-1,4-dien-1-yl-N-[5-(furan-3-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-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;5-[3-[(5-cyclopenta-1,4-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methoxyphenyl]thiophene-2-carbonitrile is sourced from PubChem (CID 159316450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).